[5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine

C9H16ClN3 — CID 115068515

IUPAC[5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine
SMILESCC(C)(C)Cn1ncc(CN)c1Cl
InChIInChI=1S/C9H16ClN3/c1-9(2,3)6-13-8(10)7(4-11)5-12-13/h5H,4,6,11H2,1-3H3
InChIKeyPENGIMOLQDHQKN-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.04
Rot. Bonds2

About [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine

[5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine (PubChem CID 115068515) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine
PubChem CID115068515
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name[5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine
SMILESCC(C)(C)Cn1ncc(CN)c1Cl
InChIInChI=1S/C9H16ClN3/c1-9(2,3)6-13-8(10)7(4-11)5-12-13/h5H,4,6,11H2,1-3H3
InChIKeyPENGIMOLQDHQKN-UHFFFAOYSA-N
XLogP2.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine?
The IUPAC name of [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine (CID 115068515) is [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine.
What is the SMILES notation for [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine?
The canonical SMILES for [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine is CC(C)(C)Cn1ncc(CN)c1Cl.
What is the InChIKey of [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine?
The InChIKey is PENGIMOLQDHQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-9(2,3)6-13-8(10)7(4-11)5-12-13/h5H,4,6,11H2,1-3H3.
What are the key properties of [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine?
[5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine has a molecular weight of 201.70 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(2,2-dimethylpropyl)pyrazol-4-yl]methanamine is sourced from PubChem (CID 115068515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).