N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide

C14H15BrN5O3P — CID 142965620

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2P)c1Br)C(N)=O
InChIInChI=1S/C14H15BrN5O3P/c1-6(11(16)21)17-14(23)10-9(15)12(20-19-10)18-13(22)7-4-2-3-5-8(7)24/h2-6H,24H2,1H3,(H2,16,21)(H,17,23)(H2,18,19,20,22)/t6-/m0/s1
InChIKeyWBCNNBXEDGCUFK-LURJTMIESA-N
MW412.18 g/mol
LogP0.53
Rot. Bonds5

About N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 142965620) has the molecular formula C14H15BrN5O3P and a molecular weight of 412.18 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID142965620
Molecular FormulaC14H15BrN5O3P
Molecular Weight412.18 g/mol
Exact Mass411.01
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2P)c1Br)C(N)=O
InChIInChI=1S/C14H15BrN5O3P/c1-6(11(16)21)17-14(23)10-9(15)12(20-19-10)18-13(22)7-4-2-3-5-8(7)24/h2-6H,24H2,1H3,(H2,16,21)(H,17,23)(H2,18,19,20,22)/t6-/m0/s1
InChIKeyWBCNNBXEDGCUFK-LURJTMIESA-N
XLogP0.53
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.18
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 59773566
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
CID 11293323
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide
CID 11259614
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(1-methylpiperidin-4-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773493
3-[(2-chlorobenzoyl)amino]-4-methyl-N-propan-2-yl-1H-pyrazole-5-carboxamide
CID 11313245
N-benzyl-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 11339494
N-[(2R)-1-amino-1-oxopropan-2-yl]-2-bromo-3-chlorobenzamide
CID 171390393
4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide
CID 11328902
3-[(2-chlorobenzoyl)amino]-4-methyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 71127993
3-[(2-chlorobenzoyl)amino]-4-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 59773565
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-3-methoxybenzamide
CID 171385160
N-[(2R)-1-amino-1-oxopropan-2-yl]-2-(4-bromobenzoyl)benzamide
CID 51931809

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 142965620) is N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide is C[C@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2P)c1Br)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is WBCNNBXEDGCUFK-LURJTMIESA-N. The full InChI is InChI=1S/C14H15BrN5O3P/c1-6(11(16)21)17-14(23)10-9(15)12(20-19-10)18-13(22)7-4-2-3-5-8(7)24/h2-6H,24H2,1H3,(H2,16,21)(H,17,23)(H2,18,19,20,22)/t6-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 412.18 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142965620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).