(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine

C14H17Cl2N3 — CID 106858641

IUPAC(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
SMILESCc1ccc(C(N)c2c(Cl)cnn2C(C)C)c(Cl)c1
InChIInChI=1S/C14H17Cl2N3/c1-8(2)19-14(12(16)7-18-19)13(17)10-5-4-9(3)6-11(10)15/h4-8,13H,17H2,1-3H3
InChIKeyXFHLNSNMCIMOLQ-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.13
Rot. Bonds3

About (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine

(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine (PubChem CID 106858641) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
PubChem CID106858641
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC Name(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
SMILESCc1ccc(C(N)c2c(Cl)cnn2C(C)C)c(Cl)c1
InChIInChI=1S/C14H17Cl2N3/c1-8(2)19-14(12(16)7-18-19)13(17)10-5-4-9(3)6-11(10)15/h4-8,13H,17H2,1-3H3
InChIKeyXFHLNSNMCIMOLQ-UHFFFAOYSA-N
XLogP4.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methanamine
CID 105041781
(2-chloro-4-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanamine
CID 114198024
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,4-dimethylphenyl)methanol
CID 114634928
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4-dimethylphenyl)methanamine
CID 105041637
(2-bromo-3-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 107985415
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dimethylphenyl)methanol
CID 114634943
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 114646818
(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041750
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine
CID 105042180
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-fluorophenyl)methanamine
CID 114646229
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methoxy-4-pyridinyl)methanamine
CID 105066069
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 105041814

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The IUPAC name of (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine (CID 106858641) is (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine.
What is the SMILES notation for (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The canonical SMILES for (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine is Cc1ccc(C(N)c2c(Cl)cnn2C(C)C)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The InChIKey is XFHLNSNMCIMOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-8(2)19-14(12(16)7-18-19)13(17)10-5-4-9(3)6-11(10)15/h4-8,13H,17H2,1-3H3.
What are the key properties of (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine has a molecular weight of 298.22 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine is sourced from PubChem (CID 106858641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).