4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid

C17H21ClN4O3 — CID 122016344

IUPAC4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESCn1cc(Cl)c(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)n1
InChIInChI=1S/C17H21ClN4O3/c1-22-11-14(18)15(21-22)10-19-17(25)20-13(7-8-16(23)24)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,23,24)(H2,19,20,25)
InChIKeyNJKWVMJDOVCMDS-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.35
Rot. Bonds8

About 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid

4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122016344) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122016344
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESCn1cc(Cl)c(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)n1
InChIInChI=1S/C17H21ClN4O3/c1-22-11-14(18)15(21-22)10-19-17(25)20-13(7-8-16(23)24)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,23,24)(H2,19,20,25)
InChIKeyNJKWVMJDOVCMDS-UHFFFAOYSA-N
XLogP2.35
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000992
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122008021
4-[(2-methyl-4-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016072
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000939
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122003736
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[[1-(hydroxymethyl)-2-phenylcyclopropyl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027603
4-[(4-aminopyrimidin-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122028214
4-[1-(1-ethylpyrazol-4-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122016796
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
5-phenyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 122014529

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid (CID 122016344) is 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid is Cn1cc(Cl)c(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)n1.
What is the InChIKey of 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is NJKWVMJDOVCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-22-11-14(18)15(21-22)10-19-17(25)20-13(7-8-16(23)24)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,23,24)(H2,19,20,25).
What are the key properties of 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid?
4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 364.83 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122016344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).