N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide

C17H21N3O2 — CID 111696799

IUPACN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
SMILESCC1=NN(c2ccc(C(=O)N[C@@H]3C=C[C@H](CO)C3)cc2)CC1
InChIInChI=1S/C17H21N3O2/c1-12-8-9-20(19-12)16-6-3-14(4-7-16)17(22)18-15-5-2-13(10-15)11-21/h2-7,13,15,21H,8-11H2,1H3,(H,18,22)/t13-,15+/m0/s1
InChIKeySMNRUCVQIQPZRX-DZGCQCFKSA-N
MW299.37 g/mol
LogP1.94
Rot. Bonds4

About N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide (PubChem CID 111696799) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
PubChem CID111696799
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
SMILESCC1=NN(c2ccc(C(=O)N[C@@H]3C=C[C@H](CO)C3)cc2)CC1
InChIInChI=1S/C17H21N3O2/c1-12-8-9-20(19-12)16-6-3-14(4-7-16)17(22)18-15-5-2-13(10-15)11-21/h2-7,13,15,21H,8-11H2,1H3,(H,18,22)/t13-,15+/m0/s1
InChIKeySMNRUCVQIQPZRX-DZGCQCFKSA-N
XLogP1.94
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?
The IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide (CID 111696799) is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide is CC1=NN(c2ccc(C(=O)N[C@@H]3C=C[C@H](CO)C3)cc2)CC1.
What is the InChIKey of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?
The InChIKey is SMNRUCVQIQPZRX-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-8-9-20(19-12)16-6-3-14(4-7-16)17(22)18-15-5-2-13(10-15)11-21/h2-7,13,15,21H,8-11H2,1H3,(H,18,22)/t13-,15+/m0/s1.
What are the key properties of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide has a molecular weight of 299.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide is sourced from PubChem (CID 111696799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).