N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide

C30H23N3O3S — CID 18830508

IUPACN-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C30H23N3O3S/c1-36-26-16-11-22(12-17-26)29-23(20-33(32-29)25-6-3-2-4-7-25)13-18-27(34)21-9-14-24(15-10-21)31-30(35)28-8-5-19-37-28/h2-20H,1H3,(H,31,35)/b18-13+
InChIKeyGYMLCFBYNNMVCQ-QGOAFFKASA-N
MW505.60 g/mol
LogP6.76
Rot. Bonds8

About N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide

N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide (PubChem CID 18830508) has the molecular formula C30H23N3O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
PubChem CID18830508
Molecular FormulaC30H23N3O3S
Molecular Weight505.60 g/mol
Exact Mass505.15
IUPAC NameN-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C30H23N3O3S/c1-36-26-16-11-22(12-17-26)29-23(20-33(32-29)25-6-3-2-4-7-25)13-18-27(34)21-9-14-24(15-10-21)31-30(35)28-8-5-19-37-28/h2-20H,1H3,(H,31,35)/b18-13+
InChIKeyGYMLCFBYNNMVCQ-QGOAFFKASA-N
XLogP6.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 18830507
N-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 3119793
(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 10068737
1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 3994984
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate
CID 76877718
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 170987824
(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 155810674
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide (CID 18830508) is N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is GYMLCFBYNNMVCQ-QGOAFFKASA-N. The full InChI is InChI=1S/C30H23N3O3S/c1-36-26-16-11-22(12-17-26)29-23(20-33(32-29)25-6-3-2-4-7-25)13-18-27(34)21-9-14-24(15-10-21)31-30(35)28-8-5-19-37-28/h2-20H,1H3,(H,31,35)/b18-13+.
What are the key properties of N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide?
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18830508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).