4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C18H21BrN4O2 — CID 56563195

IUPAC4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1Br
InChIInChI=1S/C18H21BrN4O2/c1-11(2)16-15(19)17(22-21-16)18(25)20-13-6-3-5-12(9-13)10-23-8-4-7-14(23)24/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyCQCPRDNXJXMNBV-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.67
Rot. Bonds5

About 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56563195) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56563195
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1Br
InChIInChI=1S/C18H21BrN4O2/c1-11(2)16-15(19)17(22-21-16)18(25)20-13-6-3-5-12(9-13)10-23-8-4-7-14(23)24/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyCQCPRDNXJXMNBV-UHFFFAOYSA-N
XLogP3.67
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-propan-2-ylphenyl)benzamide
CID 8732907
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N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-2-phenoxypropanamide
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CID 119945120
1-[(2R)-heptan-2-yl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 94784827
6-(diethylamino)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 48657361
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CID 37359459
2-amino-2-methyl-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]propanamide;hydrochloride
CID 119309661
[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56563195) is 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1Br.
What is the InChIKey of 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is CQCPRDNXJXMNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-11(2)16-15(19)17(22-21-16)18(25)20-13-6-3-5-12(9-13)10-23-8-4-7-14(23)24/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,20,25)(H,21,22).
What are the key properties of 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 405.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56563195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).