(3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H30N4O2 — CID 154737467

IUPAC(3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CN(CC2(O)CCC(C)CC2)C[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H30N4O2/c1-13-4-6-18(24,7-5-13)12-22-10-15(14-8-20-21(3)9-14)16(11-22)17(23)19-2/h8-9,13,15-16,24H,4-7,10-12H2,1-3H3,(H,19,23)/t13?,15-,16+,18?/m1/s1
InChIKeyLARXSLXNLLCCEQ-FVWRDLLJSA-N
MW334.46 g/mol
LogP1.12
Rot. Bonds4

About (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 154737467) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID154737467
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CN(CC2(O)CCC(C)CC2)C[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H30N4O2/c1-13-4-6-18(24,7-5-13)12-22-10-15(14-8-20-21(3)9-14)16(11-22)17(23)19-2/h8-9,13,15-16,24H,4-7,10-12H2,1-3H3,(H,19,23)/t13?,15-,16+,18?/m1/s1
InChIKeyLARXSLXNLLCCEQ-FVWRDLLJSA-N
XLogP1.12
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 154737467) is (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CN(CC2(O)CCC(C)CC2)C[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is LARXSLXNLLCCEQ-FVWRDLLJSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13-4-6-18(24,7-5-13)12-22-10-15(14-8-20-21(3)9-14)16(11-22)17(23)19-2/h8-9,13,15-16,24H,4-7,10-12H2,1-3H3,(H,19,23)/t13?,15-,16+,18?/m1/s1.
What are the key properties of (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 154737467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).