2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

C20H26N4O5 — CID 19504125

IUPAC2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2ccn(C(C)C(=O)O)n2)cc1
InChIInChI=1S/C20H26N4O5/c1-4-23(5-2)12-13-29-20(28)15-6-8-16(9-7-15)21-18(25)17-10-11-24(22-17)14(3)19(26)27/h6-11,14H,4-5,12-13H2,1-3H3,(H,21,25)(H,26,27)
InChIKeyVZIPKZJCWCVUMV-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.28
Rot. Bonds10

About 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504125) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504125
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2ccn(C(C)C(=O)O)n2)cc1
InChIInChI=1S/C20H26N4O5/c1-4-23(5-2)12-13-29-20(28)15-6-8-16(9-7-15)21-18(25)17-10-11-24(22-17)14(3)19(26)27/h6-11,14H,4-5,12-13H2,1-3H3,(H,21,25)(H,26,27)
InChIKeyVZIPKZJCWCVUMV-UHFFFAOYSA-N
XLogP2.28
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
propyl 4-[(1-ethylpyrazole-3-carbonyl)amino]benzoate
CID 19580076
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate
CID 21008218
6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
CID 178072250
2-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504057
2-(diethylamino)ethyl 4-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]benzoate
CID 54697692
2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504250
2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate
CID 11718721
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788712

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504125) is 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2ccn(C(C)C(=O)O)n2)cc1.
What is the InChIKey of 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is VZIPKZJCWCVUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-4-23(5-2)12-13-29-20(28)15-6-8-16(9-7-15)21-18(25)17-10-11-24(22-17)14(3)19(26)27/h6-11,14H,4-5,12-13H2,1-3H3,(H,21,25)(H,26,27).
What are the key properties of 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 402.45 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).