methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate

C22H24N4O5 — CID 47032953

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)Nc1ccn(-c2ccccc2)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24N4O5/c1-29-18-10-9-15(13-19(18)30-2)17(14-21(27)31-3)23-22(28)24-20-11-12-26(25-20)16-7-5-4-6-8-16/h4-13,17H,14H2,1-3H3,(H2,23,24,25,28)
InChIKeySZWZNNUNKJOJQS-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.32
Rot. Bonds8

About methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate (PubChem CID 47032953) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate
PubChem CID47032953
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)Nc1ccn(-c2ccccc2)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24N4O5/c1-29-18-10-9-15(13-19(18)30-2)17(14-21(27)31-3)23-22(28)24-20-11-12-26(25-20)16-7-5-4-6-8-16/h4-13,17H,14H2,1-3H3,(H2,23,24,25,28)
InChIKeySZWZNNUNKJOJQS-UHFFFAOYSA-N
XLogP3.32
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1R)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-(1-phenylpyrazol-3-yl)urea
CID 51728018
2-(3,4-dimethoxyphenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 135315862
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
2-(3-fluoro-4-methoxyphenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 135315910
3-methyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 110470740
N-[1-(3,4-dimethoxyphenyl)pyrazol-3-yl]-4-phenylpiperazine-1-carboxamide
CID 18799534
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
(2R)-N-tert-butyl-2-[(1-phenylpyrazol-3-yl)carbamoylamino]propanamide
CID 95156985
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-(3,4-dimethoxyphenyl)-3-[[1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
CID 42920272
methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637287

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate (CID 47032953) is methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate is COC(=O)CC(NC(=O)Nc1ccn(-c2ccccc2)n1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate?
The InChIKey is SZWZNNUNKJOJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-29-18-10-9-15(13-19(18)30-2)17(14-21(27)31-3)23-22(28)24-20-11-12-26(25-20)16-7-5-4-6-8-16/h4-13,17H,14H2,1-3H3,(H2,23,24,25,28).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate has a molecular weight of 424.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[(1-phenylpyrazol-3-yl)carbamoylamino]propanoate is sourced from PubChem (CID 47032953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).