1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C13H17N5O4 — CID 19470809

IUPAC1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOCn1cc(NC(=O)CCn2ccc(C(=O)O)n2)cn1
InChIInChI=1S/C13H17N5O4/c1-2-22-9-18-8-10(7-14-18)15-12(19)4-6-17-5-3-11(16-17)13(20)21/h3,5,7-8H,2,4,6,9H2,1H3,(H,15,19)(H,20,21)
InChIKeyVDXBNFXIVMZBKZ-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.80
Rot. Bonds8

About 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470809) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470809
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOCn1cc(NC(=O)CCn2ccc(C(=O)O)n2)cn1
InChIInChI=1S/C13H17N5O4/c1-2-22-9-18-8-10(7-14-18)15-12(19)4-6-17-5-3-11(16-17)13(20)21/h3,5,7-8H,2,4,6,9H2,1H3,(H,15,19)(H,20,21)
InChIKeyVDXBNFXIVMZBKZ-UHFFFAOYSA-N
XLogP0.80
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(ethoxymethyl)pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19566063
1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470734
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 19262670
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]propanamide
CID 19565773
1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
CID 19502323
N-[1-(methoxymethyl)pyrazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19559500
1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470628
3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19470410
1-[(4-bromophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272527
2-[2-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485687
1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
CID 19470585
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19264437

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470809) is 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is CCOCn1cc(NC(=O)CCn2ccc(C(=O)O)n2)cn1.
What is the InChIKey of 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is VDXBNFXIVMZBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-2-22-9-18-8-10(7-14-18)15-12(19)4-6-17-5-3-11(16-17)13(20)21/h3,5,7-8H,2,4,6,9H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).