5-tert-butyl-3-chloro-1H-pyrazol-4-amine

C7H12ClN3 — CID 82411538

IUPAC5-tert-butyl-3-chloro-1H-pyrazol-4-amine
SMILESCC(C)(C)c1[nH]nc(Cl)c1N
InChIInChI=1S/C7H12ClN3/c1-7(2,3)5-4(9)6(8)11-10-5/h9H2,1-3H3,(H,10,11)
InChIKeyIVHJCEKTPSHGCK-UHFFFAOYSA-N
MW173.65 g/mol
LogP1.94
Rot. Bonds

About 5-tert-butyl-3-chloro-1H-pyrazol-4-amine

5-tert-butyl-3-chloro-1H-pyrazol-4-amine (PubChem CID 82411538) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is 5-tert-butyl-3-chloro-1H-pyrazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-3-chloro-1H-pyrazol-4-amine
PubChem CID82411538
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name5-tert-butyl-3-chloro-1H-pyrazol-4-amine
SMILESCC(C)(C)c1[nH]nc(Cl)c1N
InChIInChI=1S/C7H12ClN3/c1-7(2,3)5-4(9)6(8)11-10-5/h9H2,1-3H3,(H,10,11)
InChIKeyIVHJCEKTPSHGCK-UHFFFAOYSA-N
XLogP1.94
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-chloro-1H-pyrazol-4-amine?
The IUPAC name of 5-tert-butyl-3-chloro-1H-pyrazol-4-amine (CID 82411538) is 5-tert-butyl-3-chloro-1H-pyrazol-4-amine.
What is the SMILES notation for 5-tert-butyl-3-chloro-1H-pyrazol-4-amine?
The canonical SMILES for 5-tert-butyl-3-chloro-1H-pyrazol-4-amine is CC(C)(C)c1[nH]nc(Cl)c1N.
What is the InChIKey of 5-tert-butyl-3-chloro-1H-pyrazol-4-amine?
The InChIKey is IVHJCEKTPSHGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3/c1-7(2,3)5-4(9)6(8)11-10-5/h9H2,1-3H3,(H,10,11).
What are the key properties of 5-tert-butyl-3-chloro-1H-pyrazol-4-amine?
5-tert-butyl-3-chloro-1H-pyrazol-4-amine has a molecular weight of 173.65 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-chloro-1H-pyrazol-4-amine is sourced from PubChem (CID 82411538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).