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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Related Compounds

4-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]pentanoic acid
CID 122085895
1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-oxaspiro[4.4]nonan-4-yl)urea
CID 136562971
4-methyl-4-[[1-(3-methylphenyl)-5-propylpyrazol-4-yl]carbamoylamino]pentanoic acid
CID 122091735
4-methyl-4-[[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]carbamoylamino]pentanoic acid
CID 122089922
4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122077360
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(2-ethylpyrimidin-5-yl)carbamoylamino]-4-methylpentanoic acid
CID 122087422
4-methyl-4-[(3-methyl-4-pyridinyl)carbamoylamino]pentanoic acid
CID 122088445
4-[(1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 122087152
1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 154803337
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122091522

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).