N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide

C18H21N5O2 — CID 122590700

IUPACN-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide
SMILESCO[C@H]1CN(C#N)C[C@@H]1N(C)C(=O)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C18H21N5O2/c1-21-9-15(8-20-21)13-4-6-14(7-5-13)18(24)22(2)16-10-23(12-19)11-17(16)25-3/h4-9,16-17H,10-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyFZTPNRYAJIZXCY-IRXDYDNUSA-N
MW339.40 g/mol
LogP1.34
Rot. Bonds4

About N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide

N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 122590700) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID122590700
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide
SMILESCO[C@H]1CN(C#N)C[C@@H]1N(C)C(=O)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C18H21N5O2/c1-21-9-15(8-20-21)13-4-6-14(7-5-13)18(24)22(2)16-10-23(12-19)11-17(16)25-3/h4-9,16-17H,10-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyFZTPNRYAJIZXCY-IRXDYDNUSA-N
XLogP1.34
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-cyclobutylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 25122012
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 56658415
N-methyl-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 56668800
Tert-butyl 4-[cyclopropyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 73387819
(R)-N-(1-Cyanopyrrolidin-3-yl)-2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzamide
CID 122590389
US10343992, Example 76
CID 122590461
US10343992, Example 43
CID 122590547
US10343992, Example 107
CID 122590598
US10343992, Example 104
CID 122590643
US10689345, Example 177
CID 122590723
US10343992, Example 112
CID 122590728

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide (CID 122590700) is N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide is CO[C@H]1CN(C#N)C[C@@H]1N(C)C(=O)c1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is FZTPNRYAJIZXCY-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-21-9-15(8-20-21)13-4-6-14(7-5-13)18(24)22(2)16-10-23(12-19)11-17(16)25-3/h4-9,16-17H,10-11H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide?
N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 339.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-cyano-4-methoxypyrrolidin-3-yl]-N-methyl-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 122590700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).