(4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine

C16H28ClN3O — CID 114662026

IUPAC(4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
SMILESCCCn1ncc(Cl)c1C(N)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C16H28ClN3O/c1-5-10-20-13(12(17)11-19-20)14(18)16(21-4)8-6-15(2,3)7-9-16/h11,14H,5-10,18H2,1-4H3
InChIKeyNMZKBAKJOOIMPK-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.93
Rot. Bonds5

About (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine

(4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine (PubChem CID 114662026) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
PubChem CID114662026
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name(4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
SMILESCCCn1ncc(Cl)c1C(N)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C16H28ClN3O/c1-5-10-20-13(12(17)11-19-20)14(18)16(21-4)8-6-15(2,3)7-9-16/h11,14H,5-10,18H2,1-4H3
InChIKeyNMZKBAKJOOIMPK-UHFFFAOYSA-N
XLogP3.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4-methylcyclohexyl)methanamine
CID 114661932
(4-chloro-1-ethylpyrazol-5-yl)-(1-methoxycyclobutyl)methanamine
CID 114660910
(4-chloro-1-ethylpyrazol-5-yl)-(1-methoxycyclopentyl)methanamine
CID 114660625
(4-chloro-1-propylpyrazol-5-yl)-(1-ethoxycyclopentyl)methanamine
CID 114661747
(4-bromo-1-propylpyrazol-5-yl)-(1-methoxycyclopentyl)methanamine
CID 114660630
(4-bromo-1-propylpyrazol-5-yl)-(1-methoxycycloheptyl)methanamine
CID 114662044
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanamine
CID 114658538
1-(4-chloro-1-propylpyrazol-5-yl)-2-methoxyethanamine
CID 114648638
(1-methoxy-4,4-dimethylcyclohexyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114662029
(4-chloro-1-ethylpyrazol-5-yl)-(1-methylcyclopropyl)methanamine
CID 114658531
1-(4-chloro-1-propylpyrazol-5-yl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylmethanamine
CID 114661992
1-(4-chloro-1-methylpyrazol-5-yl)-1-(1-methoxy-4,4-dimethylcyclohexyl)-N-methylmethanamine
CID 114662031

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine?
The IUPAC name of (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine (CID 114662026) is (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine.
What is the SMILES notation for (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine?
The canonical SMILES for (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine is CCCn1ncc(Cl)c1C(N)C1(OC)CCC(C)(C)CC1.
What is the InChIKey of (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine?
The InChIKey is NMZKBAKJOOIMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-5-10-20-13(12(17)11-19-20)14(18)16(21-4)8-6-15(2,3)7-9-16/h11,14H,5-10,18H2,1-4H3.
What are the key properties of (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine?
(4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine has a molecular weight of 313.87 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine is sourced from PubChem (CID 114662026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).