N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide

C20H17BrClN5OS — CID 19494626

IUPACN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(Cn3cc(Cl)cn3)cs2)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H17BrClN5OS/c1-13-6-19(25-27(13)10-14-2-4-16(21)5-3-14)24-20(28)18-7-15(12-29-18)9-26-11-17(22)8-23-26/h2-8,11-12H,9-10H2,1H3,(H,24,25,28)
InChIKeySFCDTIPABMPVPA-UHFFFAOYSA-N
MW490.81 g/mol
LogP5.21
Rot. Bonds6

About N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19494626) has the molecular formula C20H17BrClN5OS and a molecular weight of 490.81 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19494626
Molecular FormulaC20H17BrClN5OS
Molecular Weight490.81 g/mol
Exact Mass489.00
IUPAC NameN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(Cn3cc(Cl)cn3)cs2)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H17BrClN5OS/c1-13-6-19(25-27(13)10-14-2-4-16(21)5-3-14)24-20(28)18-7-15(12-29-18)9-26-11-17(22)8-23-26/h2-8,11-12H,9-10H2,1H3,(H,24,25,28)
InChIKeySFCDTIPABMPVPA-UHFFFAOYSA-N
XLogP5.21
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494517
4-[(4-chloropyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19490695
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505338
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494971
4-[(4-chloropyrazol-1-yl)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19490676
4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)thiophene-2-carboxamide
CID 19490712
1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502836
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 19490702
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494580
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494574
4-bromo-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19283969
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19501218

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19494626) is N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cc(Cn3cc(Cl)cn3)cs2)nn1Cc1ccc(Br)cc1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is SFCDTIPABMPVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5OS/c1-13-6-19(25-27(13)10-14-2-4-16(21)5-3-14)24-20(28)18-7-15(12-29-18)9-26-11-17(22)8-23-26/h2-8,11-12H,9-10H2,1H3,(H,24,25,28).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 490.81 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19494626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).