1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine

C17H30ClN3 — CID 81025388

IUPAC1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C(C)C)CC1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C17H30ClN3/c1-11(2)13-6-7-14(10-19-4)15(8-13)9-16-17(18)12(3)20-21(16)5/h11,13-15,19H,6-10H2,1-5H3
InChIKeyFOENJFPBDUCSMQ-UHFFFAOYSA-N
MW311.90 g/mol
LogP3.83
Rot. Bonds5

About 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine

1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine (PubChem CID 81025388) has the molecular formula C17H30ClN3 and a molecular weight of 311.90 g/mol. Its IUPAC name is 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine
PubChem CID81025388
Molecular FormulaC17H30ClN3
Molecular Weight311.90 g/mol
Exact Mass311.21
IUPAC Name1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C(C)C)CC1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C17H30ClN3/c1-11(2)13-6-7-14(10-19-4)15(8-13)9-16-17(18)12(3)20-21(16)5/h11,13-15,19H,6-10H2,1-5H3
InChIKeyFOENJFPBDUCSMQ-UHFFFAOYSA-N
XLogP3.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine (CID 81025388) is 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine is CNCC1CCC(C(C)C)CC1Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine?
The InChIKey is FOENJFPBDUCSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3/c1-11(2)13-6-7-14(10-19-4)15(8-13)9-16-17(18)12(3)20-21(16)5/h11,13-15,19H,6-10H2,1-5H3.
What are the key properties of 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine?
1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine has a molecular weight of 311.90 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-ylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 81025388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).