3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid

C14H14N4O3 — CID 61205448

IUPAC3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
SMILESCn1ccc(NC(=O)Nc2ccc(C=CC(=O)O)cc2)n1
InChIInChI=1S/C14H14N4O3/c1-18-9-8-12(17-18)16-14(21)15-11-5-2-10(3-6-11)4-7-13(19)20/h2-9H,1H3,(H,19,20)(H2,15,16,17,21)
InChIKeyARFKTURTVKSTKO-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.16
Rot. Bonds4

About 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid

3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid (PubChem CID 61205448) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
PubChem CID61205448
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
SMILESCn1ccc(NC(=O)Nc2ccc(C=CC(=O)O)cc2)n1
InChIInChI=1S/C14H14N4O3/c1-18-9-8-12(17-18)16-14(21)15-11-5-2-10(3-6-11)4-7-13(19)20/h2-9H,1H3,(H,19,20)(H2,15,16,17,21)
InChIKeyARFKTURTVKSTKO-UHFFFAOYSA-N
XLogP2.16
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 8810757
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
(E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 55238412
(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61192820
3-[2-fluoro-4-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76914100
(E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 114913075
N-cyclopropyl-4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35747688
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 75456168
6-[(1-methylpyrazol-3-yl)carbamoylamino]-6-oxohexanoic acid
CID 60809333

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid (CID 61205448) is 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid is Cn1ccc(NC(=O)Nc2ccc(C=CC(=O)O)cc2)n1.
What is the InChIKey of 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid?
The InChIKey is ARFKTURTVKSTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-18-9-8-12(17-18)16-14(21)15-11-5-2-10(3-6-11)4-7-13(19)20/h2-9H,1H3,(H,19,20)(H2,15,16,17,21).
What are the key properties of 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid?
3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 61205448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).