1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C21H25N5O5 — CID 19470734

IUPAC1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOc1ccc(Cn2cc(NC(=O)CCn3ccc(C(=O)O)n3)cn2)cc1OCC
InChIInChI=1S/C21H25N5O5/c1-3-30-18-6-5-15(11-19(18)31-4-2)13-26-14-16(12-22-26)23-20(27)8-10-25-9-7-17(24-25)21(28)29/h5-7,9,11-12,14H,3-4,8,10,13H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyDTGFNZFSRKPCIF-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.65
Rot. Bonds11

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

1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470734) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470734
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOc1ccc(Cn2cc(NC(=O)CCn3ccc(C(=O)O)n3)cn2)cc1OCC
InChIInChI=1S/C21H25N5O5/c1-3-30-18-6-5-15(11-19(18)31-4-2)13-26-14-16(12-22-26)23-20(27)8-10-25-9-7-17(24-25)21(28)29/h5-7,9,11-12,14H,3-4,8,10,13H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyDTGFNZFSRKPCIF-UHFFFAOYSA-N
XLogP2.65
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19544108
1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470809
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552136
1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272431
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477039
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480779
1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470628
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(2-methylphenoxy)acetamide
CID 19338560
2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19537035
2-(3,4-diethoxyphenyl)-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19410975
3-[3-[(1-benzylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506527

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470734) is 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is CCOc1ccc(Cn2cc(NC(=O)CCn3ccc(C(=O)O)n3)cn2)cc1OCC.
What is the InChIKey of 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is DTGFNZFSRKPCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-3-30-18-6-5-15(11-19(18)31-4-2)13-26-14-16(12-22-26)23-20(27)8-10-25-9-7-17(24-25)21(28)29/h5-7,9,11-12,14H,3-4,8,10,13H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).