4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid

C19H24N4O4 — CID 122020735

IUPAC4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H24N4O4/c1-11-16(12(2)23(3)22-11)17-15(8-9-27-17)21-19(26)20-10-13-4-6-14(7-5-13)18(24)25/h4-7,15,17H,8-10H2,1-3H3,(H,24,25)(H2,20,21,26)/t15-,17-/m0/s1
InChIKeyHHWFVYJZQPVMHV-RDJZCZTQSA-N
MW372.43 g/mol
LogP2.06
Rot. Bonds5

About 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid

4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 122020735) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid
PubChem CID122020735
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H24N4O4/c1-11-16(12(2)23(3)22-11)17-15(8-9-27-17)21-19(26)20-10-13-4-6-14(7-5-13)18(24)25/h4-7,15,17H,8-10H2,1-3H3,(H,24,25)(H2,20,21,26)/t15-,17-/m0/s1
InChIKeyHHWFVYJZQPVMHV-RDJZCZTQSA-N
XLogP2.06
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 128994464
1-[(1-cyclopropylcyclopropyl)methyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 128975011
6-oxo-N-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]-1H-pyridine-3-carboxamide
CID 128974398
1-[(1R)-1-(furan-2-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 129331100
trans-(1R,2R)-2-(4-chlorophenyl)-N-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]cyclopropane-1-carboxamide
CID 126800771
2-cyclopropyl-N-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]cyclopropane-1-carboxamide
CID 128973060
1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 128990703
(2S,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 86812166
1-phenyl-2-[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]amino]ethanol
CID 167896430
1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
CID 128977421
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
CID 128973879

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid (CID 122020735) is 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid is Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is HHWFVYJZQPVMHV-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-11-16(12(2)23(3)22-11)17-15(8-9-27-17)21-19(26)20-10-13-4-6-14(7-5-13)18(24)25/h4-7,15,17H,8-10H2,1-3H3,(H,24,25)(H2,20,21,26)/t15-,17-/m0/s1.
What are the key properties of 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid?
4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 372.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).