3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide

C15H16ClFN4O2 — CID 129199402

IUPAC3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cn(C2CCCOC2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN4O2/c16-12-4-3-9(6-13(12)17)19-15-11(14(18)22)7-21(20-15)10-2-1-5-23-8-10/h3-4,6-7,10H,1-2,5,8H2,(H2,18,22)(H,19,20)
InChIKeySJLRXUGYFDTXFX-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.87
Rot. Bonds4

About 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide

3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide (PubChem CID 129199402) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide
PubChem CID129199402
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cn(C2CCCOC2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN4O2/c16-12-4-3-9(6-13(12)17)19-15-11(14(18)22)7-21(20-15)10-2-1-5-23-8-10/h3-4,6-7,10H,1-2,5,8H2,(H2,18,22)(H,19,20)
InChIKeySJLRXUGYFDTXFX-UHFFFAOYSA-N
XLogP2.87
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471114
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-(3-chloro-4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 137642404
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 137655441
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89470910
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89470943
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89471174
3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 90343316
3-anilino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 90343662
1-[(3S,4R)-4-cyanooxan-3-yl]-3-(3,4-dichloroanilino)pyrazole-4-carboxamide
CID 90343732

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide (CID 129199402) is 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide is NC(=O)c1cn(C2CCCOC2)nc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide?
The InChIKey is SJLRXUGYFDTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c16-12-4-3-9(6-13(12)17)19-15-11(14(18)22)7-21(20-15)10-2-1-5-23-8-10/h3-4,6-7,10H,1-2,5,8H2,(H2,18,22)(H,19,20).
What are the key properties of 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide?
3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide has a molecular weight of 338.77 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoroanilino)-1-(oxan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 129199402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).