1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea

C17H13ClF3N5O — CID 55696239

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1cccnc1-n1cccn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3N5O/c18-14-5-4-12(9-13(14)17(19,20)21)25-16(27)23-10-11-3-1-6-22-15(11)26-8-2-7-24-26/h1-9H,10H2,(H2,23,25,27)
InChIKeyBVAXCNGZMSWZQA-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.26
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea (PubChem CID 55696239) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea
PubChem CID55696239
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1cccnc1-n1cccn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3N5O/c18-14-5-4-12(9-13(14)17(19,20)21)25-16(27)23-10-11-3-1-6-22-15(11)26-8-2-7-24-26/h1-9H,10H2,(H2,23,25,27)
InChIKeyBVAXCNGZMSWZQA-UHFFFAOYSA-N
XLogP4.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[4-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoylamino]phenyl]carbamate
CID 55799910
N-[2-methyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoylamino]phenyl]acetamide
CID 55745163
N-[2-methoxy-4-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoylamino]phenyl]acetamide
CID 154796474
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
CID 59708626
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]cyclopropanecarboxamide
CID 31968520
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
1-(5-chloro-2-morpholin-4-ylphenyl)-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea
CID 55695181
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47050389

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea (CID 55696239) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea is O=C(NCc1cccnc1-n1cccn1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is BVAXCNGZMSWZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c18-14-5-4-12(9-13(14)17(19,20)21)25-16(27)23-10-11-3-1-6-22-15(11)26-8-2-7-24-26/h1-9H,10H2,(H2,23,25,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 395.77 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 55696239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).