4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid

C17H30N4O3 — CID 122091426

IUPAC4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCCCCn1ncc(NC(=O)NC(C)(C)CCC(=O)O)c1C(C)C
InChIInChI=1S/C17H30N4O3/c1-6-7-10-21-15(12(2)3)13(11-18-21)19-16(24)20-17(4,5)9-8-14(22)23/h11-12H,6-10H2,1-5H3,(H,22,23)(H2,19,20,24)
InChIKeyNCURLSWXUSNGEW-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.57
Rot. Bonds9

About 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid

4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122091426) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122091426
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCCCCn1ncc(NC(=O)NC(C)(C)CCC(=O)O)c1C(C)C
InChIInChI=1S/C17H30N4O3/c1-6-7-10-21-15(12(2)3)13(11-18-21)19-16(24)20-17(4,5)9-8-14(22)23/h11-12H,6-10H2,1-5H3,(H,22,23)(H2,19,20,24)
InChIKeyNCURLSWXUSNGEW-UHFFFAOYSA-N
XLogP3.57
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid (CID 122091426) is 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid is CCCCn1ncc(NC(=O)NC(C)(C)CCC(=O)O)c1C(C)C.
What is the InChIKey of 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is NCURLSWXUSNGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-6-7-10-21-15(12(2)3)13(11-18-21)19-16(24)20-17(4,5)9-8-14(22)23/h11-12H,6-10H2,1-5H3,(H,22,23)(H2,19,20,24).
What are the key properties of 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid?
4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 338.45 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122091426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).