1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid

C19H25N3O4 — CID 177335548

IUPAC1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(Cc2ccccc2)c1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-13-15(12-21(5)18(25)26-19(2,3)4)22(20-16(13)17(23)24)11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3,(H,23,24)
InChIKeyLVQNSHOJTSYCNH-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.30
Rot. Bonds5

About 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid

1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid (PubChem CID 177335548) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid
PubChem CID177335548
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(Cc2ccccc2)c1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-13-15(12-21(5)18(25)26-19(2,3)4)22(20-16(13)17(23)24)11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3,(H,23,24)
InChIKeyLVQNSHOJTSYCNH-UHFFFAOYSA-N
XLogP3.30
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
CID 11574755
5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
CID 82589961
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate
CID 122692164
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-(1-benzyl-4-phenylimidazol-2-yl)-N-methylcarbamate
CID 90795645

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid (CID 177335548) is 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(Cc2ccccc2)c1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid?
The InChIKey is LVQNSHOJTSYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13-15(12-21(5)18(25)26-19(2,3)4)22(20-16(13)17(23)24)11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3,(H,23,24).
What are the key properties of 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid?
1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 177335548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).