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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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).