N-butyl-1H-pyrazole-4-carboxamide

C8H13N3O — CID 43532896

IUPACN-butyl-1H-pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn[nH]c1
InChIInChI=1S/C8H13N3O/c1-2-3-4-9-8(12)7-5-10-11-6-7/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)
InChIKeySIJVPENKWQCJCF-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.94
Rot. Bonds4

About N-butyl-1H-pyrazole-4-carboxamide

N-butyl-1H-pyrazole-4-carboxamide (PubChem CID 43532896) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is N-butyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1H-pyrazole-4-carboxamide
PubChem CID43532896
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC NameN-butyl-1H-pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn[nH]c1
InChIInChI=1S/C8H13N3O/c1-2-3-4-9-8(12)7-5-10-11-6-7/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)
InChIKeySIJVPENKWQCJCF-UHFFFAOYSA-N
XLogP0.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 13450481
N-((1H-pyrazol-4-yl)methyl)acetamide
CID 60756752
1H-Pyrazole-4-carboxamide
CID 17854756
N-ethyl-1H-pyrazole-4-carboxamide
CID 43582334
(1H-Pyrazol-4-yl)(pyrrolidin-1-yl)methanone
CID 43582286
1-(1H-pyrazole-4-carbonyl)piperidin-4-amine
CID 43565570
N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-4-carboxamide
CID 77092439
1-{3-[(1H-pyrazol-4-ylcarbonyl)amino]propyl}piperidine-4-carboxamide
CID 91834090
N-{[1-(2-Methoxyethyl)pyrrolidin-3-YL]methyl}-1H-pyrazole-4-carboxamide
CID 91843924
N-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carboxamide
CID 122160170
N-methyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]-1H-pyrazole-4-carboxamide
CID 125526617
N-(3,3-difluorocyclobutyl)-1H-pyrazole-4-carboxamide
CID 126776789

Frequently Asked Questions

What is the IUPAC name of N-butyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-butyl-1H-pyrazole-4-carboxamide (CID 43532896) is N-butyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-butyl-1H-pyrazole-4-carboxamide is CCCCNC(=O)c1cn[nH]c1.
What is the InChIKey of N-butyl-1H-pyrazole-4-carboxamide?
The InChIKey is SIJVPENKWQCJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-3-4-9-8(12)7-5-10-11-6-7/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11).
What are the key properties of N-butyl-1H-pyrazole-4-carboxamide?
N-butyl-1H-pyrazole-4-carboxamide has a molecular weight of 167.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 43532896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).