N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine

C16H18ClN3 — CID 62489663

IUPACN-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
SMILESClc1cccc(-n2ccc(C3CC3)n2)c1CNC1CC1
InChIInChI=1S/C16H18ClN3/c17-14-2-1-3-16(13(14)10-18-12-6-7-12)20-9-8-15(19-20)11-4-5-11/h1-3,8-9,11-12,18H,4-7,10H2
InChIKeyMDKKIMQMCFMTJP-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.66
Rot. Bonds5

About N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine

N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine (PubChem CID 62489663) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
PubChem CID62489663
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC NameN-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
SMILESClc1cccc(-n2ccc(C3CC3)n2)c1CNC1CC1
InChIInChI=1S/C16H18ClN3/c17-14-2-1-3-16(13(14)10-18-12-6-7-12)20-9-8-15(19-20)11-4-5-11/h1-3,8-9,11-12,18H,4-7,10H2
InChIKeyMDKKIMQMCFMTJP-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine (CID 62489663) is N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine is Clc1cccc(-n2ccc(C3CC3)n2)c1CNC1CC1.
What is the InChIKey of N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is MDKKIMQMCFMTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c17-14-2-1-3-16(13(14)10-18-12-6-7-12)20-9-8-15(19-20)11-4-5-11/h1-3,8-9,11-12,18H,4-7,10H2.
What are the key properties of N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine?
N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 287.79 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62489663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).