1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C14H16F3N5O2 — CID 95976982

IUPAC1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1c([C@@H](C)NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cnn1C
InChIInChI=1S/C14H16F3N5O2/c1-7(10-6-19-22(3)8(10)2)20-13(24)21-11-4-9(14(15,16)17)5-18-12(11)23/h4-7H,1-3H3,(H,18,23)(H2,20,21,24)/t7-/m1/s1
InChIKeyLYHYWFNHNZHEQV-SSDOTTSWSA-N
MW343.31 g/mol
LogP2.32
Rot. Bonds3

About 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 95976982) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID95976982
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCc1c([C@@H](C)NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cnn1C
InChIInChI=1S/C14H16F3N5O2/c1-7(10-6-19-22(3)8(10)2)20-13(24)21-11-4-9(14(15,16)17)5-18-12(11)23/h4-7H,1-3H3,(H,18,23)(H2,20,21,24)/t7-/m1/s1
InChIKeyLYHYWFNHNZHEQV-SSDOTTSWSA-N
XLogP2.32
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 95976982) is 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is Cc1c([C@@H](C)NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cnn1C.
What is the InChIKey of 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is LYHYWFNHNZHEQV-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-7(10-6-19-22(3)8(10)2)20-13(24)21-11-4-9(14(15,16)17)5-18-12(11)23/h4-7H,1-3H3,(H,18,23)(H2,20,21,24)/t7-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 343.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 95976982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).