methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C30H31Cl2FN4O3 — CID 66882799

IUPACmethyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CC(=Cc2ccc(F)cc2)c2c(c(C(=O)N[C@H](C)C3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C30H31Cl2FN4O3/c1-18(20-6-4-3-5-7-20)34-29(38)27-24-17-36(30(39)40-2)16-21(14-19-8-11-23(33)12-9-19)28(24)37(35-27)26-13-10-22(31)15-25(26)32/h8-15,18,20H,3-7,16-17H2,1-2H3,(H,34,38)/t18-/m1/s1
InChIKeyUEVHNOKWXYPSJP-GOSISDBHSA-N
MW585.51 g/mol
LogP7.14
Rot. Bonds5

About methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 66882799) has the molecular formula C30H31Cl2FN4O3 and a molecular weight of 585.51 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID66882799
Molecular FormulaC30H31Cl2FN4O3
Molecular Weight585.51 g/mol
Exact Mass584.18
IUPAC Namemethyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CC(=Cc2ccc(F)cc2)c2c(c(C(=O)N[C@H](C)C3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C30H31Cl2FN4O3/c1-18(20-6-4-3-5-7-20)34-29(38)27-24-17-36(30(39)40-2)16-21(14-19-8-11-23(33)12-9-19)28(24)37(35-27)26-13-10-22(31)15-25(26)32/h8-15,18,20H,3-7,16-17H2,1-2H3,(H,34,38)/t18-/m1/s1
InChIKeyUEVHNOKWXYPSJP-GOSISDBHSA-N
XLogP7.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

(7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 58629547
(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide
CID 16660680
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11692548
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66881999
8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90894699
(8E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158238143
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 58629552
methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11714002
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 58629493
(7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
CID 71047772
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-formyl-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 91338731
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-(1H-1,2,4-triazole-5-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 134156159

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 66882799) is methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CC(=Cc2ccc(F)cc2)c2c(c(C(=O)N[C@H](C)C3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is UEVHNOKWXYPSJP-GOSISDBHSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O3/c1-18(20-6-4-3-5-7-20)34-29(38)27-24-17-36(30(39)40-2)16-21(14-19-8-11-23(33)12-9-19)28(24)37(35-27)26-13-10-22(31)15-25(26)32/h8-15,18,20H,3-7,16-17H2,1-2H3,(H,34,38)/t18-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 585.51 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 66882799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).