5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C18H17ClN4O4S — CID 6869541

IUPAC5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C18H17ClN4O4S/c1-25-13-8-15(27-3)14(26-2)6-10(13)9-20-23-18(24)12-7-11(21-22-12)16-4-5-17(19)28-16/h4-9H,1-3H3,(H,21,22)(H,23,24)/b20-9+
InChIKeySDPPFZODECAPNB-AWQFTUOYSA-N
MW420.88 g/mol
LogP3.58
Rot. Bonds7

About 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6869541) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6869541
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC Name5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C18H17ClN4O4S/c1-25-13-8-15(27-3)14(26-2)6-10(13)9-20-23-18(24)12-7-11(21-22-12)16-4-5-17(19)28-16/h4-9H,1-3H3,(H,21,22)(H,23,24)/b20-9+
InChIKeySDPPFZODECAPNB-AWQFTUOYSA-N
XLogP3.58
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-thiophen-2-yl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185019
5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6891681
5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 90486491
5-(5-chlorothiophen-2-yl)-N-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128619
5-(5-chlorothiophen-2-yl)-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 136700629
5-(5-bromothiophen-2-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128626
5-(5-methylthiophen-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445595
5-(5-chlorothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 6866999
5-(5-chlorothiophen-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445635
N-[(Z)-(4-methoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5392665
5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6061722
N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 6866321

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6869541) is 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is SDPPFZODECAPNB-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c1-25-13-8-15(27-3)14(26-2)6-10(13)9-20-23-18(24)12-7-11(21-22-12)16-4-5-17(19)28-16/h4-9H,1-3H3,(H,21,22)(H,23,24)/b20-9+.
What are the key properties of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 420.88 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6869541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).