(4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol

C16H28ClN3O — CID 114644578

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(C(O)c2c(Cl)cnn2C(C)C)(N(C)C)CC1
InChIInChI=1S/C16H28ClN3O/c1-11(2)20-14(13(17)10-18-20)15(21)16(19(4)5)8-6-12(3)7-9-16/h10-12,15,21H,6-9H2,1-5H3
InChIKeyKOGGWRHRBXJCHE-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.66
Rot. Bonds4

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol

(4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol (PubChem CID 114644578) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol
PubChem CID114644578
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(C(O)c2c(Cl)cnn2C(C)C)(N(C)C)CC1
InChIInChI=1S/C16H28ClN3O/c1-11(2)20-14(13(17)10-18-20)15(21)16(19(4)5)8-6-12(3)7-9-16/h10-12,15,21H,6-9H2,1-5H3
InChIKeyKOGGWRHRBXJCHE-UHFFFAOYSA-N
XLogP3.66
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]cycloheptan-1-ol
CID 103452008
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine
CID 114661940
1-[(4-chloro-1-methylpyrazol-5-yl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 103452342
1-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydrazinylmethyl]-N,N-dimethylcyclohexan-1-amine
CID 105243362
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(oxolan-2-yl)methanol
CID 114637933
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-ethylcyclohexyl)methanol
CID 114644004
[1-(dimethylamino)-4-methylcyclohexyl]-(2-methylpyrazol-3-yl)methanol
CID 79074868
(3-chlorothiophen-2-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol
CID 107359569
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-ethoxyoxan-4-yl)methanol
CID 114645850
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 114655530
(4-chloro-1-propylpyrazol-5-yl)-[1-(dimethylamino)cyclohexyl]methanol
CID 114644567
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-ethylcyclopentyl)methanol
CID 114644083

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol (CID 114644578) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol is CC1CCC(C(O)c2c(Cl)cnn2C(C)C)(N(C)C)CC1.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol?
The InChIKey is KOGGWRHRBXJCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-11(2)20-14(13(17)10-18-20)15(21)16(19(4)5)8-6-12(3)7-9-16/h10-12,15,21H,6-9H2,1-5H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol has a molecular weight of 313.87 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol is sourced from PubChem (CID 114644578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).