N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide

C19H20ClN5O2 — CID 167819485

IUPACN-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide
SMILESCC(C#N)C(=O)NC1CCN(C(=O)c2ccc(Cn3cc(Cl)cn3)cc2)C1
InChIInChI=1S/C19H20ClN5O2/c1-13(8-21)18(26)23-17-6-7-24(12-17)19(27)15-4-2-14(3-5-15)10-25-11-16(20)9-22-25/h2-5,9,11,13,17H,6-7,10,12H2,1H3,(H,23,26)
InChIKeyFKGYSECJSFHDBW-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.08
Rot. Bonds5

About N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide

N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide (PubChem CID 167819485) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide.

Molecular Properties

Compound NameN-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide
PubChem CID167819485
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC NameN-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide
SMILESCC(C#N)C(=O)NC1CCN(C(=O)c2ccc(Cn3cc(Cl)cn3)cc2)C1
InChIInChI=1S/C19H20ClN5O2/c1-13(8-21)18(26)23-17-6-7-24(12-17)19(27)15-4-2-14(3-5-15)10-25-11-16(20)9-22-25/h2-5,9,11,13,17H,6-7,10,12H2,1H3,(H,23,26)
InChIKeyFKGYSECJSFHDBW-UHFFFAOYSA-N
XLogP2.08
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 35323177
4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 51391452
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 45147653
(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 51392006
3-(4-chloropyrazol-1-yl)-N-cyclopropyl-2-methylpropanamide
CID 19570325
(1-benzylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489971
methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate
CID 102852032
2-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]acetohydrazide
CID 105352212
1-[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 35524429
N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 91176664
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325538

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide?
The IUPAC name of N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide (CID 167819485) is N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide.
What is the SMILES notation for N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide?
The canonical SMILES for N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide is CC(C#N)C(=O)NC1CCN(C(=O)c2ccc(Cn3cc(Cl)cn3)cc2)C1.
What is the InChIKey of N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide?
The InChIKey is FKGYSECJSFHDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-13(8-21)18(26)23-17-6-7-24(12-17)19(27)15-4-2-14(3-5-15)10-25-11-16(20)9-22-25/h2-5,9,11,13,17H,6-7,10,12H2,1H3,(H,23,26).
What are the key properties of N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide?
N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide has a molecular weight of 385.86 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]-2-cyanopropanamide is sourced from PubChem (CID 167819485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).