1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide

C23H29F3N6O — CID 89214246

IUPAC1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
SMILESC=C(N)/C=C\N=C(/N)n1cc(C(=O)NCC(CC(C)C)c2ccc(C(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C23H29F3N6O/c1-14(2)11-18(17-5-7-19(8-6-17)23(24,25)26)12-30-21(33)20-13-32(31-16(20)4)22(28)29-10-9-15(3)27/h5-10,13-14,18H,3,11-12,27H2,1-2,4H3,(H2,28,29)(H,30,33)/b10-9-
InChIKeyZENZGMILGLXNSB-KTKRTIGZSA-N
MW462.52 g/mol
LogP3.92
Rot. Bonds8

About 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide

1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide (PubChem CID 89214246) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
PubChem CID89214246
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
SMILESC=C(N)/C=C\N=C(/N)n1cc(C(=O)NCC(CC(C)C)c2ccc(C(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C23H29F3N6O/c1-14(2)11-18(17-5-7-19(8-6-17)23(24,25)26)12-30-21(33)20-13-32(31-16(20)4)22(28)29-10-9-15(3)27/h5-10,13-14,18H,3,11-12,27H2,1-2,4H3,(H2,28,29)(H,30,33)/b10-9-
InChIKeyZENZGMILGLXNSB-KTKRTIGZSA-N
XLogP3.92
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide (CID 89214246) is 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide is C=C(N)/C=C\N=C(/N)n1cc(C(=O)NCC(CC(C)C)c2ccc(C(F)(F)F)cc2)c(C)n1.
What is the InChIKey of 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The InChIKey is ZENZGMILGLXNSB-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-14(2)11-18(17-5-7-19(8-6-17)23(24,25)26)12-30-21(33)20-13-32(31-16(20)4)22(28)29-10-9-15(3)27/h5-10,13-14,18H,3,11-12,27H2,1-2,4H3,(H2,28,29)(H,30,33)/b10-9-.
What are the key properties of 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89214246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).