N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide

C17H19N5O2 — CID 122590765

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1cnn(C)c1
InChIInChI=1S/C17H19N5O2/c1-21-9-13(8-19-21)15-4-3-12(7-16(15)24-2)17(23)20-14-5-6-22(10-14)11-18/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyCVGYDQPINMCHLG-CQSZACIVSA-N
MW325.37 g/mol
LogP1.38
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 122590765) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID122590765
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1cnn(C)c1
InChIInChI=1S/C17H19N5O2/c1-21-9-13(8-19-21)15-4-3-12(7-16(15)24-2)17(23)20-14-5-6-22(10-14)11-18/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyCVGYDQPINMCHLG-CQSZACIVSA-N
XLogP1.38
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)imidazolidine-2,4-dione
CID 49865168
3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354217
N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90385099
2-fluoro-3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663021
3-methoxy-N-[(3-methoxyphenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85470447
3-methoxy-N-[(2-methoxyphenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354129
2-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354143
N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118668486
US10112939, Example 106
CID 118879010
3-[[(1R,5S)-8-[(1-methylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52947523
N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 162648579
N-[(1R)-1-(2-fluorophenyl)ethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 162653727

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide (CID 122590765) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide is COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1cnn(C)c1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is CVGYDQPINMCHLG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-21-9-13(8-19-21)15-4-3-12(7-16(15)24-2)17(23)20-14-5-6-22(10-14)11-18/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,20,23)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 325.37 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 122590765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).