1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine

C14H18ClN3 — CID 62731349

IUPAC1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C14H18ClN3/c1-2-13(16)7-11-8-17-18(9-11)10-12-5-3-4-6-14(12)15/h3-6,8-9,13H,2,7,10,16H2,1H3
InChIKeyYJDNWZFPXFPTOT-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.86
Rot. Bonds5

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine

1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine (PubChem CID 62731349) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine
PubChem CID62731349
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C14H18ClN3/c1-2-13(16)7-11-8-17-18(9-11)10-12-5-3-4-6-14(12)15/h3-6,8-9,13H,2,7,10,16H2,1H3
InChIKeyYJDNWZFPXFPTOT-UHFFFAOYSA-N
XLogP2.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731684
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 63276589
3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 63276635
1-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]propan-2-amine
CID 102620096
1-(1-pentylpyrazol-4-yl)butan-2-amine
CID 62731678
1-[1-(cyclopropylmethyl)pyrazol-4-yl]butan-2-amine
CID 62731862
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
N-(1-aminopropan-2-yl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide;hydrochloride
CID 119584478
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine (CID 62731349) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine is CCC(N)Cc1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine?
The InChIKey is YJDNWZFPXFPTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-2-13(16)7-11-8-17-18(9-11)10-12-5-3-4-6-14(12)15/h3-6,8-9,13H,2,7,10,16H2,1H3.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine?
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine has a molecular weight of 263.77 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 62731349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).