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

C17H21BrN4O4 — CID 56567119

IUPACN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(CNC(=O)c2n[nH]c(C(C)C)c2Br)ccc1OCC(N)=O
InChIInChI=1S/C17H21BrN4O4/c1-9(2)15-14(18)16(22-21-15)17(24)20-7-10-4-5-11(12(6-10)25-3)26-8-13(19)23/h4-6,9H,7-8H2,1-3H3,(H2,19,23)(H,20,24)(H,21,22)
InChIKeyBOOLFDADTAMVMA-UHFFFAOYSA-N
MW425.28 g/mol
LogP2.10
Rot. Bonds8

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

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56567119) has the molecular formula C17H21BrN4O4 and a molecular weight of 425.28 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56567119
Molecular FormulaC17H21BrN4O4
Molecular Weight425.28 g/mol
Exact Mass424.07
IUPAC NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(CNC(=O)c2n[nH]c(C(C)C)c2Br)ccc1OCC(N)=O
InChIInChI=1S/C17H21BrN4O4/c1-9(2)15-14(18)16(22-21-15)17(24)20-7-10-4-5-11(12(6-10)25-3)26-8-13(19)23/h4-6,9H,7-8H2,1-3H3,(H2,19,23)(H,20,24)(H,21,22)
InChIKeyBOOLFDADTAMVMA-UHFFFAOYSA-N
XLogP2.10
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9082611
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CID 119734347
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]pyrazine-2-carboxamide
CID 56809138
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 62082800
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CID 56562247
N-[(3-methoxy-4-propoxyphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 60508401
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52608395
methyl 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55736038
2-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17209258
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-fluoro-2-iodobenzamide
CID 60518362
4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567227

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56567119) is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide is COc1cc(CNC(=O)c2n[nH]c(C(C)C)c2Br)ccc1OCC(N)=O.
What is the InChIKey of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is BOOLFDADTAMVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O4/c1-9(2)15-14(18)16(22-21-15)17(24)20-7-10-4-5-11(12(6-10)25-3)26-8-13(19)23/h4-6,9H,7-8H2,1-3H3,(H2,19,23)(H,20,24)(H,21,22).
What are the key properties of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 425.28 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56567119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).