1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea

C22H25N5O3 — CID 86777982

IUPAC1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(OCC2CCCO2)c1)Nc1ccn(CCc2ccncc2)n1
InChIInChI=1S/C22H25N5O3/c28-22(24-18-3-1-4-19(15-18)30-16-20-5-2-14-29-20)25-21-9-13-27(26-21)12-8-17-6-10-23-11-7-17/h1,3-4,6-7,9-11,13,15,20H,2,5,8,12,14,16H2,(H2,24,25,26,28)
InChIKeyKYBZBWANPOBXBR-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.72
Rot. Bonds8

About 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea

1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea (PubChem CID 86777982) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea
PubChem CID86777982
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(OCC2CCCO2)c1)Nc1ccn(CCc2ccncc2)n1
InChIInChI=1S/C22H25N5O3/c28-22(24-18-3-1-4-19(15-18)30-16-20-5-2-14-29-20)25-21-9-13-27(26-21)12-8-17-6-10-23-11-7-17/h1,3-4,6-7,9-11,13,15,20H,2,5,8,12,14,16H2,(H2,24,25,26,28)
InChIKeyKYBZBWANPOBXBR-UHFFFAOYSA-N
XLogP3.72
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445181
1-(3-chlorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445173
1-cyclopropyl-3-[3-(oxolan-2-ylmethoxy)phenyl]urea
CID 47162446
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 94102393
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(2-phenylethoxy)benzamide
CID 17141950
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122075807
4-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119284123
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 124552881
3-amino-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrazine-2-carboxamide
CID 30831505
2-(ethylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54820938
3-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119713684

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea (CID 86777982) is 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea is O=C(Nc1cccc(OCC2CCCO2)c1)Nc1ccn(CCc2ccncc2)n1.
What is the InChIKey of 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea?
The InChIKey is KYBZBWANPOBXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-22(24-18-3-1-4-19(15-18)30-16-20-5-2-14-29-20)25-21-9-13-27(26-21)12-8-17-6-10-23-11-7-17/h1,3-4,6-7,9-11,13,15,20H,2,5,8,12,14,16H2,(H2,24,25,26,28).
What are the key properties of 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea?
1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea has a molecular weight of 407.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 86777982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).