N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H20BrFN4O2 — CID 56562693

IUPACN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)c1Br
InChIInChI=1S/C17H20BrFN4O2/c1-9(2)14-13(18)15(23-22-14)17(25)21-8-11(16(20)24)7-10-3-5-12(19)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H2,20,24)(H,21,25)(H,22,23)
InChIKeyQEJBCVYLZHBKFC-UHFFFAOYSA-N
MW411.28 g/mol
LogP2.51
Rot. Bonds7

About N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide

N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56562693) has the molecular formula C17H20BrFN4O2 and a molecular weight of 411.28 g/mol. Its IUPAC name is N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56562693
Molecular FormulaC17H20BrFN4O2
Molecular Weight411.28 g/mol
Exact Mass410.08
IUPAC NameN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)c1Br
InChIInChI=1S/C17H20BrFN4O2/c1-9(2)14-13(18)15(23-22-14)17(25)21-8-11(16(20)24)7-10-3-5-12(19)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H2,20,24)(H,21,25)(H,22,23)
InChIKeyQEJBCVYLZHBKFC-UHFFFAOYSA-N
XLogP2.51
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-1H-indazole-3-carboxamide
CID 95583455
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 47076397
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
CID 56821703
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-ethylthiadiazole-5-carboxamide
CID 56819872
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 95590873
N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-5-ethylfuran-2-carboxamide
CID 95583298
4-bromo-N-[3-(4-fluorophenoxy)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564910
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]thiadiazole-5-carboxamide
CID 95136790
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 95137289
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]pyrazine-2-carboxamide
CID 95583445
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 56821713
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 95590862

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56562693) is N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)c1Br.
What is the InChIKey of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is QEJBCVYLZHBKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O2/c1-9(2)14-13(18)15(23-22-14)17(25)21-8-11(16(20)24)7-10-3-5-12(19)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H2,20,24)(H,21,25)(H,22,23).
What are the key properties of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 411.28 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56562693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).