1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine

C12H22N4 — CID 114536377

IUPAC1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine
SMILESCc1cc(C)n(CCCNC2CC(N)C2)n1
InChIInChI=1S/C12H22N4/c1-9-6-10(2)16(15-9)5-3-4-14-12-7-11(13)8-12/h6,11-12,14H,3-5,7-8,13H2,1-2H3
InChIKeyLNMFLKRXNDIANH-UHFFFAOYSA-N
MW222.34 g/mol
LogP0.97
Rot. Bonds5

About 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine

1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine (PubChem CID 114536377) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine
PubChem CID114536377
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine
SMILESCc1cc(C)n(CCCNC2CC(N)C2)n1
InChIInChI=1S/C12H22N4/c1-9-6-10(2)16(15-9)5-3-4-14-12-7-11(13)8-12/h6,11-12,14H,3-5,7-8,13H2,1-2H3
InChIKeyLNMFLKRXNDIANH-UHFFFAOYSA-N
XLogP0.97
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylcyclohexan-1-amine
CID 115651483
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothian-4-amine
CID 114536309
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3,5-trimethylcyclohexan-1-amine
CID 115572657
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 113220131
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidin-3-amine
CID 114536325
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]spiro[4.5]decan-8-amine
CID 114817954
2-tert-butyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohexan-1-amine
CID 115572685
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 115737976
N-(cyclobutylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536339
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 114536382
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine
CID 114536290
2-(cyclopentylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 115574328

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine (CID 114536377) is 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine is Cc1cc(C)n(CCCNC2CC(N)C2)n1.
What is the InChIKey of 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine?
The InChIKey is LNMFLKRXNDIANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-9-6-10(2)16(15-9)5-3-4-14-12-7-11(13)8-12/h6,11-12,14H,3-5,7-8,13H2,1-2H3.
What are the key properties of 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine?
1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine has a molecular weight of 222.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 114536377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).