2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid

C14H24N4O3 — CID 102907100

IUPAC2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid
SMILESCC(C)C(CNC(=O)Nc1cnn(CC(=O)O)c1)C(C)C
InChIInChI=1S/C14H24N4O3/c1-9(2)12(10(3)4)6-15-14(21)17-11-5-16-18(7-11)8-13(19)20/h5,7,9-10,12H,6,8H2,1-4H3,(H,19,20)(H2,15,17,21)
InChIKeyDQYUAINVHRQIFD-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.02
Rot. Bonds7

About 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid

2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid (PubChem CID 102907100) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid
PubChem CID102907100
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid
SMILESCC(C)C(CNC(=O)Nc1cnn(CC(=O)O)c1)C(C)C
InChIInChI=1S/C14H24N4O3/c1-9(2)12(10(3)4)6-15-14(21)17-11-5-16-18(7-11)8-13(19)20/h5,7,9-10,12H,6,8H2,1-4H3,(H,19,20)(H2,15,17,21)
InChIKeyDQYUAINVHRQIFD-UHFFFAOYSA-N
XLogP2.02
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 115569282
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-[(3-amino-2-methylbutanoyl)amino]pyrazol-1-yl]acetic acid
CID 113416289
2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid
CID 61018088
2-[4-[(5-amino-5-oxopentyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 106238927
2-[4-[(2-amino-3,3-dimethylbutanoyl)amino]pyrazol-1-yl]acetic acid
CID 76897580
2-[4-(2-acetamidopropanoylamino)pyrazol-1-yl]acetic acid
CID 61018489
2-[4-[(2,2-difluoroacetyl)amino]pyrazol-1-yl]acetic acid
CID 103513201
2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 115521189
2-[4-[(5-methyl-3-pyridinyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 107586035
2-[4-(2-phenylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191990
2-[4-[3-(ethylamino)butanoylamino]pyrazol-1-yl]acetic acid
CID 55121256

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid (CID 102907100) is 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid is CC(C)C(CNC(=O)Nc1cnn(CC(=O)O)c1)C(C)C.
What is the InChIKey of 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is DQYUAINVHRQIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-9(2)12(10(3)4)6-15-14(21)17-11-5-16-18(7-11)8-13(19)20/h5,7,9-10,12H,6,8H2,1-4H3,(H,19,20)(H2,15,17,21).
What are the key properties of 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid?
2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 296.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 102907100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).