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

C13H14F3N5O2 — CID 47491996

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCn1cc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cn1
InChIInChI=1S/C13H14F3N5O2/c1-21-7-8(5-19-21)2-3-17-12(23)20-10-4-9(13(14,15)16)6-18-11(10)22/h4-7H,2-3H2,1H3,(H,18,22)(H2,17,20,23)
InChIKeyKKJQKLDAVDKGPR-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.49
Rot. Bonds4

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

1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 47491996) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID47491996
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCn1cc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cn1
InChIInChI=1S/C13H14F3N5O2/c1-21-7-8(5-19-21)2-3-17-12(23)20-10-4-9(13(14,15)16)6-18-11(10)22/h4-7H,2-3H2,1H3,(H,18,22)(H2,17,20,23)
InChIKeyKKJQKLDAVDKGPR-UHFFFAOYSA-N
XLogP1.49
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 47491996) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is Cn1cc(CCNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is KKJQKLDAVDKGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-21-7-8(5-19-21)2-3-17-12(23)20-10-4-9(13(14,15)16)6-18-11(10)22/h4-7H,2-3H2,1H3,(H,18,22)(H2,17,20,23).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 329.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 47491996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).