N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine

C12H13ClN4 — CID 81254178

IUPACN-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine
SMILESClc1cnn(-c2ccncc2CNC2CC2)c1
InChIInChI=1S/C12H13ClN4/c13-10-7-16-17(8-10)12-3-4-14-5-9(12)6-15-11-1-2-11/h3-5,7-8,11,15H,1-2,6H2
InChIKeyXILBUSONSQGBSO-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.17
Rot. Bonds4

About N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine

N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine (PubChem CID 81254178) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine
PubChem CID81254178
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC NameN-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine
SMILESClc1cnn(-c2ccncc2CNC2CC2)c1
InChIInChI=1S/C12H13ClN4/c13-10-7-16-17(8-10)12-3-4-14-5-9(12)6-15-11-1-2-11/h3-5,7-8,11,15H,1-2,6H2
InChIKeyXILBUSONSQGBSO-UHFFFAOYSA-N
XLogP2.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine (CID 81254178) is N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine is Clc1cnn(-c2ccncc2CNC2CC2)c1.
What is the InChIKey of N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine?
The InChIKey is XILBUSONSQGBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-10-7-16-17(8-10)12-3-4-14-5-9(12)6-15-11-1-2-11/h3-5,7-8,11,15H,1-2,6H2.
What are the key properties of N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine?
N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine has a molecular weight of 248.72 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine is sourced from PubChem (CID 81254178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).