1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine

C16H22ClN3 — CID 106869740

IUPAC1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine
SMILESCc1ccc(Cn2nc(C)c(CC(C)N)c2C)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-10-5-6-14(16(17)7-10)9-20-13(4)15(8-11(2)18)12(3)19-20/h5-7,11H,8-9,18H2,1-4H3
InChIKeyZXMGAYYHTCBXPK-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.40
Rot. Bonds4

About 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine

1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine (PubChem CID 106869740) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine
PubChem CID106869740
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine
SMILESCc1ccc(Cn2nc(C)c(CC(C)N)c2C)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-10-5-6-14(16(17)7-10)9-20-13(4)15(8-11(2)18)12(3)19-20/h5-7,11H,8-9,18H2,1-4H3
InChIKeyZXMGAYYHTCBXPK-UHFFFAOYSA-N
XLogP3.40
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
1-[3,5-dimethyl-1-(2-propan-2-yloxyethyl)pyrazol-4-yl]propan-2-amine
CID 62730951
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]propan-2-amine
CID 62730416
1-[1-[(2,4-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 82300123
1-[1-[(2,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62729526
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62730775
1-[(2,4-dichlorophenyl)methyl]-3,6-dimethylindazole
CID 143192052
1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62731319
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide
CID 142417325
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole
CID 65318538
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine?
The IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine (CID 106869740) is 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine.
What is the SMILES notation for 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine?
The canonical SMILES for 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine is Cc1ccc(Cn2nc(C)c(CC(C)N)c2C)c(Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine?
The InChIKey is ZXMGAYYHTCBXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-10-5-6-14(16(17)7-10)9-20-13(4)15(8-11(2)18)12(3)19-20/h5-7,11H,8-9,18H2,1-4H3.
What are the key properties of 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine?
1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine has a molecular weight of 291.83 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine is sourced from PubChem (CID 106869740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).