1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea

C20H22ClN5O2 — CID 5326866

IUPAC1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)n[nH]1
InChIInChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyNTMADESEDXKNFZ-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.98
Rot. Bonds5

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea (PubChem CID 5326866) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea
PubChem CID5326866
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)n[nH]1
InChIInChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyNTMADESEDXKNFZ-UHFFFAOYSA-N
XLogP4.98
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea with MolForge

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Related Compounds

3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide
CID 58615039
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CID 58614969
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-methylphenyl)urea
CID 104620496
3-[3-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]-N-methylbenzamide
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1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea
CID 104620477
1-(3,4-dichlorophenyl)-3-(5-ethyl-1H-pyrazol-3-yl)urea
CID 104620378
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(3-methoxyphenyl)acetamide
CID 47067672
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(3-hydroxyphenyl)acetamide
CID 115603580
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-fluorophenoxy)acetamide
CID 115589865
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-chloro-3-methylbenzamide
CID 115694776
2-(4-aminophenoxy)-N-(5-tert-butyl-1H-pyrazol-3-yl)acetamide
CID 104616360
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-iodophenoxy)acetamide
CID 55976047

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea (CID 5326866) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)n[nH]1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea?
The InChIKey is NTMADESEDXKNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea?
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea has a molecular weight of 399.88 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea is sourced from PubChem (CID 5326866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).