1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea

C22H24F2N4O2 — CID 58851702

IUPAC1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(F)c2F)n(-c2ccc(CCO)cc2)n1
InChIInChI=1S/C22H24F2N4O2/c1-22(2,3)18-13-19(26-21(30)25-17-6-4-5-16(23)20(17)24)28(27-18)15-9-7-14(8-10-15)11-12-29/h4-10,13,29H,11-12H2,1-3H3,(H2,25,26,30)
InChIKeyRCPXTVVJAPZRMQ-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.63
Rot. Bonds5

About 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea

1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea (PubChem CID 58851702) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
PubChem CID58851702
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(F)c2F)n(-c2ccc(CCO)cc2)n1
InChIInChI=1S/C22H24F2N4O2/c1-22(2,3)18-13-19(26-21(30)25-17-6-4-5-16(23)20(17)24)28(27-18)15-9-7-14(8-10-15)11-12-29/h4-10,13,29H,11-12H2,1-3H3,(H2,25,26,30)
InChIKeyRCPXTVVJAPZRMQ-UHFFFAOYSA-N
XLogP4.63
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide
CID 67319563
1-[3-tert-butyl-1-[4-(1-hydroxypropan-2-yl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 68894654
methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
CID 150424991
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
CID 58851662
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide
CID 170058602
2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
CID 142921294
ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene
CID 158166522
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea (CID 58851702) is 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(F)c2F)n(-c2ccc(CCO)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea?
The InChIKey is RCPXTVVJAPZRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-22(2,3)18-13-19(26-21(30)25-17-6-4-5-16(23)20(17)24)28(27-18)15-9-7-14(8-10-15)11-12-29/h4-10,13,29H,11-12H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea?
1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea has a molecular weight of 414.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea is sourced from PubChem (CID 58851702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).