N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide

C18H21N5O — CID 122590713

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1C(C)c1ccccc1
InChIInChI=1S/C18H21N5O/c1-13-10-17(18(24)20-16-8-9-22(11-16)12-19)21-23(13)14(2)15-6-4-3-5-7-15/h3-7,10,14,16H,8-9,11H2,1-2H3,(H,20,24)/t14?,16-/m1/s1
InChIKeyYJNBVLPRGJAYOP-BZSJEYESSA-N
MW323.40 g/mol
LogP2.09
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide (PubChem CID 122590713) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide
PubChem CID122590713
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1C(C)c1ccccc1
InChIInChI=1S/C18H21N5O/c1-13-10-17(18(24)20-16-8-9-22(11-16)12-19)21-23(13)14(2)15-6-4-3-5-7-15/h3-7,10,14,16H,8-9,11H2,1-2H3,(H,20,24)/t14?,16-/m1/s1
InChIKeyYJNBVLPRGJAYOP-BZSJEYESSA-N
XLogP2.09
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide (CID 122590713) is N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1C(C)c1ccccc1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide?
The InChIKey is YJNBVLPRGJAYOP-BZSJEYESSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-10-17(18(24)20-16-8-9-22(11-16)12-19)21-23(13)14(2)15-6-4-3-5-7-15/h3-7,10,14,16H,8-9,11H2,1-2H3,(H,20,24)/t14?,16-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-methyl-1-(1-phenylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 122590713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).