(3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide

C16H16FN5O — CID 129285211

IUPAC(3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide
SMILESN#CN1CC[C@](F)(C(=O)Nc2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C16H16FN5O/c17-16(6-7-21(11-16)12-18)15(23)20-14-8-19-22(10-14)9-13-4-2-1-3-5-13/h1-5,8,10H,6-7,9,11H2,(H,20,23)/t16-/m1/s1
InChIKeyYJRSRHUISLZSEN-MRXNPFEDSA-N
MW313.34 g/mol
LogP1.76
Rot. Bonds4

About (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide

(3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide (PubChem CID 129285211) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide
PubChem CID129285211
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name(3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide
SMILESN#CN1CC[C@](F)(C(=O)Nc2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C16H16FN5O/c17-16(6-7-21(11-16)12-18)15(23)20-14-8-19-22(10-14)9-13-4-2-1-3-5-13/h1-5,8,10H,6-7,9,11H2,(H,20,23)/t16-/m1/s1
InChIKeyYJRSRHUISLZSEN-MRXNPFEDSA-N
XLogP1.76
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.76
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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Related Compounds

1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 129285325
(3R)-1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 129301849
(1R)-N-(1-benzylpyrazol-4-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 7770311
1-(1-benzylpyrazol-4-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111521199
N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56818896
N-(1-benzylpyrazol-4-yl)-3-chloropropanamide
CID 54867188
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
(3S)-N-(1-benzylpyrazol-4-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111521201
3-[(1-benzylpyrazol-4-yl)amino]propanoic acid
CID 82539638
N-(1-benzylpyrazol-4-yl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19397538

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide (CID 129285211) is (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide is N#CN1CC[C@](F)(C(=O)Nc2cnn(Cc3ccccc3)c2)C1.
What is the InChIKey of (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide?
The InChIKey is YJRSRHUISLZSEN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16FN5O/c17-16(6-7-21(11-16)12-18)15(23)20-14-8-19-22(10-14)9-13-4-2-1-3-5-13/h1-5,8,10H,6-7,9,11H2,(H,20,23)/t16-/m1/s1.
What are the key properties of (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide?
(3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-benzylpyrazol-4-yl)-1-cyano-3-fluoropyrrolidine-3-carboxamide is sourced from PubChem (CID 129285211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).