[5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid

C21H19ClF3N5O3 — CID 71238771

IUPAC[5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid
SMILESCC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CNC(=O)O)nc1
InChIInChI=1S/C21H19ClF3N5O3/c1-12(13-6-7-15(26-10-13)11-27-20(32)33)19(31)29(2)18-9-17(21(23,24)25)28-30(18)16-5-3-4-14(22)8-16/h3-10,12,27H,11H2,1-2H3,(H,32,33)
InChIKeyHCWDPYNXNQVXSI-UHFFFAOYSA-N
MW481.86 g/mol
LogP4.47
Rot. Bonds6

About [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid

[5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid (PubChem CID 71238771) has the molecular formula C21H19ClF3N5O3 and a molecular weight of 481.86 g/mol. Its IUPAC name is [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid
PubChem CID71238771
Molecular FormulaC21H19ClF3N5O3
Molecular Weight481.86 g/mol
Exact Mass481.11
IUPAC Name[5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid
SMILESCC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CNC(=O)O)nc1
InChIInChI=1S/C21H19ClF3N5O3/c1-12(13-6-7-15(26-10-13)11-27-20(32)33)19(31)29(2)18-9-17(21(23,24)25)28-30(18)16-5-3-4-14(22)8-16/h3-10,12,27H,11H2,1-2H3,(H,32,33)
InChIKeyHCWDPYNXNQVXSI-UHFFFAOYSA-N
XLogP4.47
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 71238049
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67498710
4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide
CID 71238239
4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide
CID 70816509
N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide
CID 70816482
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
CID 71237892
4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide
CID 70816993
2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816737
phenyl N-methyl-N-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 123542293

Frequently Asked Questions

What is the IUPAC name of [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid (CID 71238771) is [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid is CC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CNC(=O)O)nc1.
What is the InChIKey of [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid?
The InChIKey is HCWDPYNXNQVXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3/c1-12(13-6-7-15(26-10-13)11-27-20(32)33)19(31)29(2)18-9-17(21(23,24)25)28-30(18)16-5-3-4-14(22)8-16/h3-10,12,27H,11H2,1-2H3,(H,32,33).
What are the key properties of [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid?
[5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid has a molecular weight of 481.86 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 71238771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).