5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide

C18H15ClN4O2S — CID 6891681

IUPAC5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCOc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C18H15ClN4O2S/c1-25-15-7-3-2-5-12(15)6-4-10-20-23-18(24)14-11-13(21-22-14)16-8-9-17(19)26-16/h2-11H,1H3,(H,21,22)(H,23,24)/b6-4+,20-10+
InChIKeyXMCZNBBJJIPZMV-PHNSAVJNSA-N
MW386.86 g/mol
LogP4.23
Rot. Bonds6

About 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide

5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (PubChem CID 6891681) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
PubChem CID6891681
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCOc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C18H15ClN4O2S/c1-25-15-7-3-2-5-12(15)6-4-10-20-23-18(24)14-11-13(21-22-14)16-8-9-17(19)26-16/h2-11H,1H3,(H,21,22)(H,23,24)/b6-4+,20-10+
InChIKeyXMCZNBBJJIPZMV-PHNSAVJNSA-N
XLogP4.23
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6869541
5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6864525
5-(5-chlorothiophen-2-yl)-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 136700629
5-(5-chlorothiophen-2-yl)-N-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128619
4-chloro-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]benzamide
CID 6899373
5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 90486491
3-(4-fluorophenyl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6869495
5-(5-chlorothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 6866999
5-(5-methylthiophen-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445595
5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128626
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6891374
N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 4213506

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (CID 6891681) is 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The InChIKey is XMCZNBBJJIPZMV-PHNSAVJNSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-25-15-7-3-2-5-12(15)6-4-10-20-23-18(24)14-11-13(21-22-14)16-8-9-17(19)26-16/h2-11H,1H3,(H,21,22)(H,23,24)/b6-4+,20-10+.
What are the key properties of 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide has a molecular weight of 386.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6891681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).