1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea

C23H26ClN5O2 — CID 90169277

IUPAC1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCN1CCC(NC(=O)Nc2c(C)c(OC)nn2-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H26ClN5O2/c1-4-28-13-12-19(18-14-16(24)10-11-20(18)28)25-23(30)26-21-15(2)22(31-3)27-29(21)17-8-6-5-7-9-17/h5-11,14,19H,4,12-13H2,1-3H3,(H2,25,26,30)
InChIKeyAIHDBZRXMAUNOA-UHFFFAOYSA-N
MW439.95 g/mol
LogP4.94
Rot. Bonds5

About 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea

1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 90169277) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID90169277
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCN1CCC(NC(=O)Nc2c(C)c(OC)nn2-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H26ClN5O2/c1-4-28-13-12-19(18-14-16(24)10-11-20(18)28)25-23(30)26-21-15(2)22(31-3)27-29(21)17-8-6-5-7-9-17/h5-11,14,19H,4,12-13H2,1-3H3,(H2,25,26,30)
InChIKeyAIHDBZRXMAUNOA-UHFFFAOYSA-N
XLogP4.94
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US10351575, Example 44
CID 90157202
US10351575, Example 39
CID 90156802
US10351575, Example 45
CID 90169162
US10323022, Example 238
CID 118128456
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 74767532
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
CID 74767205
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-(1-methylpiperidin-4-yl)oxy-1-phenylpyrazol-5-yl]urea
CID 74767280
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 74767284
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3R)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 74767357
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride
CID 74767442
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea
CID 74767443
1-[4,5-Dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride
CID 74767444

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 90169277) is 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCN1CCC(NC(=O)Nc2c(C)c(OC)nn2-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is AIHDBZRXMAUNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-4-28-13-12-19(18-14-16(24)10-11-20(18)28)25-23(30)26-21-15(2)22(31-3)27-29(21)17-8-6-5-7-9-17/h5-11,14,19H,4,12-13H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 439.95 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 90169277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).