(5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H25FN4O — CID 29088979

IUPAC(5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1ccc(F)cc1)C2
InChIInChI=1S/C20H25FN4O/c1-4-11-25-18-10-9-16(22-13-14-5-7-15(21)8-6-14)12-17(18)19(23-25)20(26)24(2)3/h4-8,16,22H,1,9-13H2,2-3H3/t16-/m1/s1
InChIKeyREYSGYAEADUOIZ-MRXNPFEDSA-N
MW356.45 g/mol
LogP2.56
Rot. Bonds6

About (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 29088979) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID29088979
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1ccc(F)cc1)C2
InChIInChI=1S/C20H25FN4O/c1-4-11-25-18-10-9-16(22-13-14-5-7-15(21)8-6-14)12-17(18)19(23-25)20(26)24(2)3/h4-8,16,22H,1,9-13H2,2-3H3/t16-/m1/s1
InChIKeyREYSGYAEADUOIZ-MRXNPFEDSA-N
XLogP2.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-[(4-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26225774
(5R)-5-(cycloheptylamino)-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26231873
[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134232
[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26226301
1-(cyclohexylmethyl)-N,N-dimethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159941
[(5S)-5-[(3-fluoro-4-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26222813
[1-ethyl-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45160528
[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45159664
[5-[(2-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160775
5-[(4-fluorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162389
1-benzyl-N,N-dimethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165010
1-(cyclohexylmethyl)-N,N-dimethyl-5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161112

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 29088979) is (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide is C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1ccc(F)cc1)C2.
What is the InChIKey of (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is REYSGYAEADUOIZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-4-11-25-18-10-9-16(22-13-14-5-7-15(21)8-6-14)12-17(18)19(23-25)20(26)24(2)3/h4-8,16,22H,1,9-13H2,2-3H3/t16-/m1/s1.
What are the key properties of (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-fluorophenyl)methylamino]-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 29088979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).