1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine

C27H32ClF2N3 — CID 144542983

IUPAC1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine
SMILESC=C(C)C[C@H](CCC)CCNc1cc(-c2cccc(C(C)(F)F)c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C27H32ClF2N3/c1-5-7-20(16-19(2)3)14-15-31-26-18-25(21-8-6-9-22(17-21)27(4,29)30)33(32-26)24-12-10-23(28)11-13-24/h6,8-13,17-18,20H,2,5,7,14-16H2,1,3-4H3,(H,31,32)/t20-/m1/s1
InChIKeyPTGBFJDUWJQFAL-HXUWFJFHSA-N
MW472.02 g/mol
LogP8.49
Rot. Bonds11

About 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine

1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine (PubChem CID 144542983) has the molecular formula C27H32ClF2N3 and a molecular weight of 472.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine
PubChem CID144542983
Molecular FormulaC27H32ClF2N3
Molecular Weight472.02 g/mol
Exact Mass471.23
IUPAC Name1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine
SMILESC=C(C)C[C@H](CCC)CCNc1cc(-c2cccc(C(C)(F)F)c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C27H32ClF2N3/c1-5-7-20(16-19(2)3)14-15-31-26-18-25(21-8-6-9-22(17-21)27(4,29)30)33(32-26)24-12-10-23(28)11-13-24/h6,8-13,17-18,20H,2,5,7,14-16H2,1,3-4H3,(H,31,32)/t20-/m1/s1
InChIKeyPTGBFJDUWJQFAL-HXUWFJFHSA-N
XLogP8.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.02
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine?
The IUPAC name of 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine (CID 144542983) is 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine?
The canonical SMILES for 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine is C=C(C)C[C@H](CCC)CCNc1cc(-c2cccc(C(C)(F)F)c2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine?
The InChIKey is PTGBFJDUWJQFAL-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32ClF2N3/c1-5-7-20(16-19(2)3)14-15-31-26-18-25(21-8-6-9-22(17-21)27(4,29)30)33(32-26)24-12-10-23(28)11-13-24/h6,8-13,17-18,20H,2,5,7,14-16H2,1,3-4H3,(H,31,32)/t20-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine?
1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine has a molecular weight of 472.02 g/mol, XLogP of 8.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[3-(1,1-difluoroethyl)phenyl]-N-[(3S)-5-methyl-3-propylhex-5-enyl]pyrazol-3-amine is sourced from PubChem (CID 144542983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).