N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide

C12H17N5O — CID 47558539

IUPACN-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCn2ccnc2)n[nH]1
InChIInChI=1S/C12H17N5O/c1-10-8-11(16-15-10)12(18)14-4-2-3-6-17-7-5-13-9-17/h5,7-9H,2-4,6H2,1H3,(H,14,18)(H,15,16)
InChIKeyDPMLZEHFPSLANI-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.12
Rot. Bonds6

About N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide

N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 47558539) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID47558539
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC NameN-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCn2ccnc2)n[nH]1
InChIInChI=1S/C12H17N5O/c1-10-8-11(16-15-10)12(18)14-4-2-3-6-17-7-5-13-9-17/h5,7-9H,2-4,6H2,1H3,(H,14,18)(H,15,16)
InChIKeyDPMLZEHFPSLANI-UHFFFAOYSA-N
XLogP1.12
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.12
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

4-amino-N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 62081438
N-(5-hydroxypentyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 110484276
N-(3-imidazol-1-ylpropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63998273
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47447578
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-oxazole-4-carboxamide
CID 30403008
4-chloro-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 61229321
3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53352599
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
6-hydrazinyl-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 62248208
4-(ethylamino)-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 62175846
6-(ethylamino)-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 62240015
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide (CID 47558539) is N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NCCCCn2ccnc2)n[nH]1.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is DPMLZEHFPSLANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-10-8-11(16-15-10)12(18)14-4-2-3-6-17-7-5-13-9-17/h5,7-9H,2-4,6H2,1H3,(H,14,18)(H,15,16).
What are the key properties of N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide?
N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 47558539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).