4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid

C19H24N4O3 — CID 122088267

IUPAC4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid
SMILESCCC(C)n1ncc(NC(=O)NCc2ccc(C(=O)O)cc2)c1C1CC1
InChIInChI=1S/C19H24N4O3/c1-3-12(2)23-17(14-8-9-14)16(11-21-23)22-19(26)20-10-13-4-6-15(7-5-13)18(24)25/h4-7,11-12,14H,3,8-10H2,1-2H3,(H,24,25)(H2,20,22,26)
InChIKeyNKVJOTIVFYOSSB-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.75
Rot. Bonds7

About 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid

4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 122088267) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid
PubChem CID122088267
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid
SMILESCCC(C)n1ncc(NC(=O)NCc2ccc(C(=O)O)cc2)c1C1CC1
InChIInChI=1S/C19H24N4O3/c1-3-12(2)23-17(14-8-9-14)16(11-21-23)22-19(26)20-10-13-4-6-15(7-5-13)18(24)25/h4-7,11-12,14H,3,8-10H2,1-2H3,(H,24,25)(H2,20,22,26)
InChIKeyNKVJOTIVFYOSSB-UHFFFAOYSA-N
XLogP3.75
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea
CID 129358097
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
2-chloro-N-(5-cyclopropyl-1-propan-2-ylpyrazol-4-yl)acetamide
CID 166408835
4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid
CID 138045796
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
CID 116676938
1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 129358798
4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid
CID 122088642

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid (CID 122088267) is 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid is CCC(C)n1ncc(NC(=O)NCc2ccc(C(=O)O)cc2)c1C1CC1.
What is the InChIKey of 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is NKVJOTIVFYOSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-12(2)23-17(14-8-9-14)16(11-21-23)22-19(26)20-10-13-4-6-15(7-5-13)18(24)25/h4-7,11-12,14H,3,8-10H2,1-2H3,(H,24,25)(H2,20,22,26).
What are the key properties of 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid?
4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 356.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122088267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).