(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide

C26H20Cl3N3O3 — CID 15983166

IUPAC(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(Cl)o1)c1ccccc1
InChIInChI=1S/C26H20Cl3N3O3/c1-15(16-5-3-2-4-6-16)30-26(33)24-20-14-34-13-17(11-19-8-10-23(29)35-19)25(20)32(31-24)22-9-7-18(27)12-21(22)28/h2-12,15H,13-14H2,1H3,(H,30,33)/b17-11+/t15-/m1/s1
InChIKeyTTYNQVJTSMMPAX-QAEAHILHSA-N
MW528.82 g/mol
LogP6.99
Rot. Bonds5

About (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide

(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide (PubChem CID 15983166) has the molecular formula C26H20Cl3N3O3 and a molecular weight of 528.82 g/mol. Its IUPAC name is (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
PubChem CID15983166
Molecular FormulaC26H20Cl3N3O3
Molecular Weight528.82 g/mol
Exact Mass527.06
IUPAC Name(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(Cl)o1)c1ccccc1
InChIInChI=1S/C26H20Cl3N3O3/c1-15(16-5-3-2-4-6-16)30-26(33)24-20-14-34-13-17(11-19-8-10-23(29)35-19)25(20)32(31-24)22-9-7-18(27)12-21(22)28/h2-12,15H,13-14H2,1H3,(H,30,33)/b17-11+/t15-/m1/s1
InChIKeyTTYNQVJTSMMPAX-QAEAHILHSA-N
XLogP6.99
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 58916357
(7Z)-1-(2,4-dichlorophenyl)-N-(1-phenylethyl)-7-(thiophen-2-ylmethylidene)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15982389
(7Z)-N-(azepan-1-yl)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide;(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4H-pyrano[3,4-d]pyrazole-3-carboxamide;(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 158402140
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
(7Z)-7-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-(1-pyridin-2-ylethyl)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15983044
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-(1-phenylethyl)-5,6-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 11562827
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
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
(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
(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
ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate
CID 66881052
[(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl] ethyl carbonate
CID 66880442

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide (CID 15983166) is (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COC/C2=C\c1ccc(Cl)o1)c1ccccc1.
What is the InChIKey of (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide?
The InChIKey is TTYNQVJTSMMPAX-QAEAHILHSA-N. The full InChI is InChI=1S/C26H20Cl3N3O3/c1-15(16-5-3-2-4-6-16)30-26(33)24-20-14-34-13-17(11-19-8-10-23(29)35-19)25(20)32(31-24)22-9-7-18(27)12-21(22)28/h2-12,15H,13-14H2,1H3,(H,30,33)/b17-11+/t15-/m1/s1.
What are the key properties of (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide?
(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide has a molecular weight of 528.82 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 15983166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).