1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide

C22H26F3N7O2 — CID 59421875

IUPAC1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESCCCCn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)nc1C(=O)NCCCn1cccn1
InChIInChI=1S/C22H26F3N7O2/c1-2-3-12-31-15-18(29-19(31)20(33)26-10-4-13-32-14-5-11-27-32)30-21(34)28-17-8-6-16(7-9-17)22(23,24)25/h5-9,11,14-15H,2-4,10,12-13H2,1H3,(H,26,33)(H2,28,30,34)
InChIKeyADNKPCPANFMCER-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.36
Rot. Bonds10

About 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide

1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide (PubChem CID 59421875) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide
PubChem CID59421875
Molecular FormulaC22H26F3N7O2
Molecular Weight477.49 g/mol
Exact Mass477.21
IUPAC Name1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESCCCCn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)nc1C(=O)NCCCn1cccn1
InChIInChI=1S/C22H26F3N7O2/c1-2-3-12-31-15-18(29-19(31)20(33)26-10-4-13-32-14-5-11-27-32)30-21(34)28-17-8-6-16(7-9-17)22(23,24)25/h5-9,11,14-15H,2-4,10,12-13H2,1H3,(H,26,33)(H2,28,30,34)
InChIKeyADNKPCPANFMCER-UHFFFAOYSA-N
XLogP4.36
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-butyl-4-[(4-hydroxyphenyl)carbamoylamino]-N-[3-(2,2,2-trifluoroethylamino)propyl]imidazole-2-carboxamide
CID 70857458
N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421857
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111904447
1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421833
5-methyl-N-(3-pyrazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449552
1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide
CID 143112132
1-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90572245
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 113223590

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide?
The IUPAC name of 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide (CID 59421875) is 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide.
What is the SMILES notation for 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide?
The canonical SMILES for 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide is CCCCn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)nc1C(=O)NCCCn1cccn1.
What is the InChIKey of 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide?
The InChIKey is ADNKPCPANFMCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c1-2-3-12-31-15-18(29-19(31)20(33)26-10-4-13-32-14-5-11-27-32)30-21(34)28-17-8-6-16(7-9-17)22(23,24)25/h5-9,11,14-15H,2-4,10,12-13H2,1H3,(H,26,33)(H2,28,30,34).
What are the key properties of 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide?
1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 59421875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).