N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide

C18H19FN4O — CID 162101535

IUPACN-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide
SMILES[C-]#[N+]c1cc(C(=O)N(Cc2ccc(C)cc2F)CC2CCC2)n[nH]1
InChIInChI=1S/C18H19FN4O/c1-12-6-7-14(15(19)8-12)11-23(10-13-4-3-5-13)18(24)16-9-17(20-2)22-21-16/h6-9,13H,3-5,10-11H2,1H3,(H,21,22)
InChIKeyODTYFCPRLFMGBC-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.85
Rot. Bonds5

About N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide

N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide (PubChem CID 162101535) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide
PubChem CID162101535
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC NameN-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide
SMILES[C-]#[N+]c1cc(C(=O)N(Cc2ccc(C)cc2F)CC2CCC2)n[nH]1
InChIInChI=1S/C18H19FN4O/c1-12-6-7-14(15(19)8-12)11-23(10-13-4-3-5-13)18(24)16-9-17(20-2)22-21-16/h6-9,13H,3-5,10-11H2,1H3,(H,21,22)
InChIKeyODTYFCPRLFMGBC-UHFFFAOYSA-N
XLogP3.85
TPSA53.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212663
N-(cyclobutylmethyl)-5-cyclopropyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212665
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid
CID 118552865
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate
CID 161358642
N-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 118552874
tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 118552863
tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 90102344
N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-methyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 155456517
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
3-cyclohexyl-1-(2-fluoro-5-methylphenyl)propan-1-one
CID 114970802
1-[(2-fluoro-4-methylphenyl)methyl]-3-methyl-1-piperidin-4-ylurea
CID 142534766
5-methyl-N-(piperidin-3-ylmethyl)-N-propyl-1H-pyrazole-3-carboxamide
CID 106628456

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide (CID 162101535) is N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide is [C-]#[N+]c1cc(C(=O)N(Cc2ccc(C)cc2F)CC2CCC2)n[nH]1.
What is the InChIKey of N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide?
The InChIKey is ODTYFCPRLFMGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-12-6-7-14(15(19)8-12)11-23(10-13-4-3-5-13)18(24)16-9-17(20-2)22-21-16/h6-9,13H,3-5,10-11H2,1H3,(H,21,22).
What are the key properties of N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide?
N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 162101535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).