N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide

C17H21N3O3 — CID 95379360

IUPACN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NC[C@@](O)(c1ccccc1)C1CC1
InChIInChI=1S/C17H21N3O3/c1-20-10-14(16(19-20)23-2)15(21)18-11-17(22,13-8-9-13)12-6-4-3-5-7-12/h3-7,10,13,22H,8-9,11H2,1-2H3,(H,18,21)/t17-/m1/s1
InChIKeyNKNXWSYUOPLBCV-QGZVFWFLSA-N
MW315.37 g/mol
LogP1.46
Rot. Bonds6

About N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 95379360) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID95379360
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NC[C@@](O)(c1ccccc1)C1CC1
InChIInChI=1S/C17H21N3O3/c1-20-10-14(16(19-20)23-2)15(21)18-11-17(22,13-8-9-13)12-6-4-3-5-7-12/h3-7,10,13,22H,8-9,11H2,1-2H3,(H,18,21)/t17-/m1/s1
InChIKeyNKNXWSYUOPLBCV-QGZVFWFLSA-N
XLogP1.46
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 95379360) is N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NC[C@@](O)(c1ccccc1)C1CC1.
What is the InChIKey of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is NKNXWSYUOPLBCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20-10-14(16(19-20)23-2)15(21)18-11-17(22,13-8-9-13)12-6-4-3-5-7-12/h3-7,10,13,22H,8-9,11H2,1-2H3,(H,18,21)/t17-/m1/s1.
What are the key properties of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 95379360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).