methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate

C21H18ClFN4O4 — CID 171539513

IUPACmethyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H18ClFN4O4/c1-31-21(30)12-5-6-16(23)14(8-12)19-15(10-25-27-19)20(29)26-17(9-18(24)28)11-3-2-4-13(22)7-11/h2-8,10,17H,9H2,1H3,(H2,24,28)(H,25,27)(H,26,29)/t17-/m0/s1
InChIKeySRROUOMVGIFHOH-KRWDZBQOSA-N
MW444.85 g/mol
LogP3.00
Rot. Bonds7

About methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate

methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate (PubChem CID 171539513) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate
PubChem CID171539513
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Namemethyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H18ClFN4O4/c1-31-21(30)12-5-6-16(23)14(8-12)19-15(10-25-27-19)20(29)26-17(9-18(24)28)11-3-2-4-13(22)7-11/h2-8,10,17H,9H2,1H3,(H2,24,28)(H,25,27)(H,26,29)/t17-/m0/s1
InChIKeySRROUOMVGIFHOH-KRWDZBQOSA-N
XLogP3.00
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 171539466
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2,4-difluorophenyl)-1H-pyrazole-4-carboxamide
CID 171540184
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 171539830
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(3-propan-2-ylphenyl)-1H-pyrazole-4-carboxamide
CID 171539571
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide
CID 171540084
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 171539997
3-(3-chlorophenyl)-3-formamidopropanamide;5-(2-fluorophenyl)-4-methyl-1H-pyrazole
CID 170952101
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide
CID 171539384
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
CID 171539850
N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide
CID 176995984
N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium
CID 171540291
N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide
CID 171540121

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate (CID 171539513) is methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(-c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)c1.
What is the InChIKey of methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate?
The InChIKey is SRROUOMVGIFHOH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c1-31-21(30)12-5-6-16(23)14(8-12)19-15(10-25-27-19)20(29)26-17(9-18(24)28)11-3-2-4-13(22)7-11/h2-8,10,17H,9H2,1H3,(H2,24,28)(H,25,27)(H,26,29)/t17-/m0/s1.
What are the key properties of methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate?
methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate has a molecular weight of 444.85 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate is sourced from PubChem (CID 171539513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).