1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C16H17F3N4O3 — CID 126773502

IUPAC1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCOc1cccc2c1OCC(NC(=O)Nc1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C16H17F3N4O3/c1-25-13-4-2-3-10-5-11(8-26-14(10)13)21-15(24)22-12-6-20-23(7-12)9-16(17,18)19/h2-4,6-7,11H,5,8-9H2,1H3,(H2,21,22,24)
InChIKeyVLJMTIAXBJGWBR-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.58
Rot. Bonds4

About 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 126773502) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID126773502
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCOc1cccc2c1OCC(NC(=O)Nc1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C16H17F3N4O3/c1-25-13-4-2-3-10-5-11(8-26-14(10)13)21-15(24)22-12-6-20-23(7-12)9-16(17,18)19/h2-4,6-7,11H,5,8-9H2,1H3,(H2,21,22,24)
InChIKeyVLJMTIAXBJGWBR-UHFFFAOYSA-N
XLogP2.58
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 126776076
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 136580444
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 96539789
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]thiomorpholine-4-carboxamide
CID 95977711
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 131927717
4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
CID 95568985
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137222532
3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95977707
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396887
1-(furan-2-ylmethyl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1-methylurea
CID 56824790
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396888
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)pyrimidin-2-amine
CID 56824753

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 126773502) is 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is COc1cccc2c1OCC(NC(=O)Nc1cnn(CC(F)(F)F)c1)C2.
What is the InChIKey of 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is VLJMTIAXBJGWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-25-13-4-2-3-10-5-11(8-26-14(10)13)21-15(24)22-12-6-20-23(7-12)9-16(17,18)19/h2-4,6-7,11H,5,8-9H2,1H3,(H2,21,22,24).
What are the key properties of 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 370.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 126773502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).