N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine

C14H18ClN3 — CID 55110405

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C14H18ClN3/c1-11(2)16-7-13-8-17-18(10-13)9-12-4-3-5-14(15)6-12/h3-6,8,10-11,16H,7,9H2,1-2H3
InChIKeyLVULKOZINMAHBY-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.08
Rot. Bonds5

About N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine

N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 55110405) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
PubChem CID55110405
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C14H18ClN3/c1-11(2)16-7-13-8-17-18(10-13)9-12-4-3-5-14(15)6-12/h3-6,8,10-11,16H,7,9H2,1-2H3
InChIKeyLVULKOZINMAHBY-UHFFFAOYSA-N
XLogP3.08
TPSA29.85 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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine (CID 55110405) is N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(Cc2cccc(Cl)c2)c1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is LVULKOZINMAHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-11(2)16-7-13-8-17-18(10-13)9-12-4-3-5-14(15)6-12/h3-6,8,10-11,16H,7,9H2,1-2H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine?
N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 263.77 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 55110405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).