N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide

C13H13BrN4O2 — CID 95276504

IUPACN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H](C(N)=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C13H13BrN4O2/c1-18-7-9(6-16-18)13(20)17-11(12(15)19)8-3-2-4-10(14)5-8/h2-7,11H,1H3,(H2,15,19)(H,17,20)/t11-/m0/s1
InChIKeyFKZGUGZBCCCTIO-NSHDSACASA-N
MW337.18 g/mol
LogP1.14
Rot. Bonds4

About N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide

N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 95276504) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
PubChem CID95276504
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H](C(N)=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C13H13BrN4O2/c1-18-7-9(6-16-18)13(20)17-11(12(15)19)8-3-2-4-10(14)5-8/h2-7,11H,1H3,(H2,15,19)(H,17,20)/t11-/m0/s1
InChIKeyFKZGUGZBCCCTIO-NSHDSACASA-N
XLogP1.14
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 94829119
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N-[1-(3-bromophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46582044
N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-3,6-dichloropyridine-2-carboxamide
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CID 95304362
N-[(4-methoxyphenyl)-phenylmethyl]-1-methylpyrazole-4-carboxamide
CID 18166420
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
2-[1-(3-bromophenyl)ethylamino]-2-phenylacetamide
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(2S)-2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-phenylacetamide
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(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
1-methyl-N-propan-2-ylpyrazole-4-carboxamide;molecular hydrogen
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(2R)-5-amino-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28742679

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide (CID 95276504) is N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@H](C(N)=O)c2cccc(Br)c2)cn1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is FKZGUGZBCCCTIO-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-18-7-9(6-16-18)13(20)17-11(12(15)19)8-3-2-4-10(14)5-8/h2-7,11H,1H3,(H2,15,19)(H,17,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 337.18 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 95276504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).