N-butyl-3,5-dimethyl-1H-pyrazol-4-amine

C9H17N3 — CID 43547243

IUPACN-butyl-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCCCCNc1c(C)n[nH]c1C
InChIInChI=1S/C9H17N3/c1-4-5-6-10-9-7(2)11-12-8(9)3/h10H,4-6H2,1-3H3,(H,11,12)
InChIKeyCOCXXKDDRSZRMV-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.24
Rot. Bonds4

About N-butyl-3,5-dimethyl-1H-pyrazol-4-amine

N-butyl-3,5-dimethyl-1H-pyrazol-4-amine (PubChem CID 43547243) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is N-butyl-3,5-dimethyl-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-butyl-3,5-dimethyl-1H-pyrazol-4-amine
PubChem CID43547243
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC NameN-butyl-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCCCCNc1c(C)n[nH]c1C
InChIInChI=1S/C9H17N3/c1-4-5-6-10-9-7(2)11-12-8(9)3/h10H,4-6H2,1-3H3,(H,11,12)
InChIKeyCOCXXKDDRSZRMV-UHFFFAOYSA-N
XLogP2.24
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dimethyl-1H-pyrazol-4-amine?
The IUPAC name of N-butyl-3,5-dimethyl-1H-pyrazol-4-amine (CID 43547243) is N-butyl-3,5-dimethyl-1H-pyrazol-4-amine.
What is the SMILES notation for N-butyl-3,5-dimethyl-1H-pyrazol-4-amine?
The canonical SMILES for N-butyl-3,5-dimethyl-1H-pyrazol-4-amine is CCCCNc1c(C)n[nH]c1C.
What is the InChIKey of N-butyl-3,5-dimethyl-1H-pyrazol-4-amine?
The InChIKey is COCXXKDDRSZRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-5-6-10-9-7(2)11-12-8(9)3/h10H,4-6H2,1-3H3,(H,11,12).
What are the key properties of N-butyl-3,5-dimethyl-1H-pyrazol-4-amine?
N-butyl-3,5-dimethyl-1H-pyrazol-4-amine has a molecular weight of 167.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dimethyl-1H-pyrazol-4-amine is sourced from PubChem (CID 43547243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).