N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

C21H21N5O2S — CID 42953096

IUPACN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCOc1ccccc1C(NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1nccn1C
InChIInChI=1S/C21H21N5O2S/c1-13-8-9-18(29-13)15-12-16(25-24-15)21(27)23-19(20-22-10-11-26(20)2)14-6-4-5-7-17(14)28-3/h4-12,19H,1-3H3,(H,23,27)(H,24,25)
InChIKeyPOSJLMPBDCEERV-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.71
Rot. Bonds6

About N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 42953096) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID42953096
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCOc1ccccc1C(NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1nccn1C
InChIInChI=1S/C21H21N5O2S/c1-13-8-9-18(29-13)15-12-16(25-24-15)21(27)23-19(20-22-10-11-26(20)2)14-6-4-5-7-17(14)28-3/h4-12,19H,1-3H3,(H,23,27)(H,24,25)
InChIKeyPOSJLMPBDCEERV-UHFFFAOYSA-N
XLogP3.71
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 42953096) is N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is COc1ccccc1C(NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1nccn1C.
What is the InChIKey of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is POSJLMPBDCEERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-8-9-18(29-13)15-12-16(25-24-15)21(27)23-19(20-22-10-11-26(20)2)14-6-4-5-7-17(14)28-3/h4-12,19H,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 42953096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).