N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine

C16H22ClN3 — CID 66441063

IUPACN-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C16H22ClN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-7-5-14(17)6-8-15/h5-8,11-12,18H,4,9-10H2,1-3H3
InChIKeyZSWNZWOFZUECMI-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.15
Rot. Bonds6

About N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66441063) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID66441063
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C16H22ClN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-7-5-14(17)6-8-15/h5-8,11-12,18H,4,9-10H2,1-3H3
InChIKeyZSWNZWOFZUECMI-UHFFFAOYSA-N
XLogP4.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441251
[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 66440251
N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441924
N-[[5-(difluoromethyl)-1-pyridin-4-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66439707
N-[(1-ethyl-5-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 66440933
1-[1-(4-bromophenyl)-5-propan-2-ylpyrazol-4-yl]-N-methylmethanamine
CID 66441573
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 54982311
N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66439994
N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 66439641
2-methyl-N-[[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
CID 66440653
N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 79132548
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66442458

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (CID 66441063) is N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(Cl)cc2)c1C(C)C.
What is the InChIKey of N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is ZSWNZWOFZUECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-7-5-14(17)6-8-15/h5-8,11-12,18H,4,9-10H2,1-3H3.
What are the key properties of N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66441063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).