N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

C19H22N4OS — CID 131935860

IUPACN-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCCCSCc2ccccc2)[nH]n1
InChIInChI=1S/C19H22N4OS/c1-23-11-5-9-18(23)16-13-17(22-21-16)19(24)20-10-6-12-25-14-15-7-3-2-4-8-15/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H,20,24)(H,21,22)
InChIKeyRLUGEIGEOKBDSW-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.47
Rot. Bonds8

About N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 131935860) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID131935860
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC NameN-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCCCSCc2ccccc2)[nH]n1
InChIInChI=1S/C19H22N4OS/c1-23-11-5-9-18(23)16-13-17(22-21-16)19(24)20-10-6-12-25-14-15-7-3-2-4-8-15/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H,20,24)(H,21,22)
InChIKeyRLUGEIGEOKBDSW-UHFFFAOYSA-N
XLogP3.47
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131943793
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131949734
ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
CID 143757787
methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
CID 118667842
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 103767439
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CID 97149838
3-(1-methylpyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
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N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
CID 9470319
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 70757035
N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide
CID 77082985
3-(4-methylphenyl)-N-[3-(2-oxo-1-pyridinyl)propyl]-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (CID 131935860) is N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)NCCCSCc2ccccc2)[nH]n1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is RLUGEIGEOKBDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-23-11-5-9-18(23)16-13-17(22-21-16)19(24)20-10-6-12-25-14-15-7-3-2-4-8-15/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 131935860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).