methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate

C19H17ClN4O5S — CID 19265153

IUPACmethyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3Cl)n2)sc(C(N)=O)c1C
InChIInChI=1S/C19H17ClN4O5S/c1-10-14(19(27)28-2)18(30-15(10)16(21)25)22-17(26)12-7-8-24(23-12)9-29-13-6-4-3-5-11(13)20/h3-8H,9H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyMKASVRGAIBGMAZ-UHFFFAOYSA-N
MW448.89 g/mol
LogP3.08
Rot. Bonds7

About methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19265153) has the molecular formula C19H17ClN4O5S and a molecular weight of 448.89 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19265153
Molecular FormulaC19H17ClN4O5S
Molecular Weight448.89 g/mol
Exact Mass448.06
IUPAC Namemethyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3Cl)n2)sc(C(N)=O)c1C
InChIInChI=1S/C19H17ClN4O5S/c1-10-14(19(27)28-2)18(30-15(10)16(21)25)22-17(26)12-7-8-24(23-12)9-29-13-6-4-3-5-11(13)20/h3-8H,9H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyMKASVRGAIBGMAZ-UHFFFAOYSA-N
XLogP3.08
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19269863
propyl 5-carbamoyl-2-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19275578
propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19274411
dimethyl 5-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19272302
2-O-ethyl 4-O-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159
propyl 5-carbamoyl-2-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19272791
diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19277062
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19270195
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848
ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19271096
1-[(2-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)pyrazole-3-carboxamide
CID 17022012
2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19273992

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19265153) is methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccn(COc3ccccc3Cl)n2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is MKASVRGAIBGMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S/c1-10-14(19(27)28-2)18(30-15(10)16(21)25)22-17(26)12-7-8-24(23-12)9-29-13-6-4-3-5-11(13)20/h3-8H,9H2,1-2H3,(H2,21,25)(H,22,26).
What are the key properties of methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 448.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19265153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).