3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid

C16H19ClN4O3 — CID 122018265

IUPAC3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCn1cc(CN(Cc2ccc(Cl)cc2)C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C16H19ClN4O3/c1-20-9-13(8-19-20)11-21(16(24)18-7-6-15(22)23)10-12-2-4-14(17)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,24)(H,22,23)
InChIKeyDMTJYPWWDZKQIP-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.26
Rot. Bonds7

About 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid

3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 122018265) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID122018265
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCn1cc(CN(Cc2ccc(Cl)cc2)C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C16H19ClN4O3/c1-20-9-13(8-19-20)11-21(16(24)18-7-6-15(22)23)10-12-2-4-14(17)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,24)(H,22,23)
InChIKeyDMTJYPWWDZKQIP-UHFFFAOYSA-N
XLogP2.26
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid
CID 80688938
N-[(4-chlorophenyl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 86908026
2-(4-chlorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]acetamide
CID 122131776
1-(4-chlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007258
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
CID 122019025
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110903365
N-[2-(4-chlorophenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide
CID 55916272
1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 125130730
3,5-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843005

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid (CID 122018265) is 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid is Cn1cc(CN(Cc2ccc(Cl)cc2)C(=O)NCCC(=O)O)cn1.
What is the InChIKey of 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is DMTJYPWWDZKQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-20-9-13(8-19-20)11-21(16(24)18-7-6-15(22)23)10-12-2-4-14(17)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 350.81 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).