1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea

C16H19ClN4O2 — CID 90615429

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea
SMILESO=C(NCCn1ncc2c1CCOC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4O2/c17-14-3-1-12(2-4-14)9-19-16(22)18-6-7-21-15-5-8-23-11-13(15)10-20-21/h1-4,10H,5-9,11H2,(H2,18,19,22)
InChIKeyZGKGZQHPSXOPTF-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.11
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea

1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea (PubChem CID 90615429) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea
PubChem CID90615429
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea
SMILESO=C(NCCn1ncc2c1CCOC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4O2/c17-14-3-1-12(2-4-14)9-19-16(22)18-6-7-21-15-5-8-23-11-13(15)10-20-21/h1-4,10H,5-9,11H2,(H2,18,19,22)
InChIKeyZGKGZQHPSXOPTF-UHFFFAOYSA-N
XLogP2.11
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-4-propylbenzamide
CID 90615148
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3,3-dimethylbutanamide
CID 90615093
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 90615127
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90615276
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide
CID 90615201
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2,5-difluorobenzenesulfonamide
CID 90615329
2,4-dichloro-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90613838
1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
CID 86265251
1-(3,5-difluorophenyl)-N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]methanesulfonamide
CID 90615392
2-chloro-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90613758
1-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ylethyl)urea
CID 33427522
3-chloro-N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90615376

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea (CID 90615429) is 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea is O=C(NCCn1ncc2c1CCOC2)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea?
The InChIKey is ZGKGZQHPSXOPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c17-14-3-1-12(2-4-14)9-19-16(22)18-6-7-21-15-5-8-23-11-13(15)10-20-21/h1-4,10H,5-9,11H2,(H2,18,19,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea?
1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea has a molecular weight of 334.81 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 90615429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).