N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine

C16H26ClN3 — CID 114667577

IUPACN-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
SMILESCn1ncc(Cl)c1C1CC(C)(C)CCC1CNC1CC1
InChIInChI=1S/C16H26ClN3/c1-16(2)7-6-11(9-18-12-4-5-12)13(8-16)15-14(17)10-19-20(15)3/h10-13,18H,4-9H2,1-3H3
InChIKeyFKFDGKKXHLEFMW-UHFFFAOYSA-N
MW295.86 g/mol
LogP3.74
Rot. Bonds4

About N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine

N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine (PubChem CID 114667577) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
PubChem CID114667577
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC NameN-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
SMILESCn1ncc(Cl)c1C1CC(C)(C)CCC1CNC1CC1
InChIInChI=1S/C16H26ClN3/c1-16(2)7-6-11(9-18-12-4-5-12)13(8-16)15-14(17)10-19-20(15)3/h10-13,18H,4-9H2,1-3H3
InChIKeyFKFDGKKXHLEFMW-UHFFFAOYSA-N
XLogP3.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine (CID 114667577) is N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine is Cn1ncc(Cl)c1C1CC(C)(C)CCC1CNC1CC1.
What is the InChIKey of N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine?
The InChIKey is FKFDGKKXHLEFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-16(2)7-6-11(9-18-12-4-5-12)13(8-16)15-14(17)10-19-20(15)3/h10-13,18H,4-9H2,1-3H3.
What are the key properties of N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine?
N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine has a molecular weight of 295.86 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine is sourced from PubChem (CID 114667577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).