1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

C24H28ClN5O2 — CID 45486654

IUPAC1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccccc2Cl)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H28ClN5O2/c1-29-22(11-12-26-29)19-17-18(27-24(31)28-21-8-4-3-7-20(21)25)9-10-23(19)32-16-15-30-13-5-2-6-14-30/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H2,27,28,31)
InChIKeyWPQIEXDUXUHJGL-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.25
Rot. Bonds7

About 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 45486654) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID45486654
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccccc2Cl)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H28ClN5O2/c1-29-22(11-12-26-29)19-17-18(27-24(31)28-21-8-4-3-7-20(21)25)9-10-23(19)32-16-15-30-13-5-2-6-14-30/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H2,27,28,31)
InChIKeyWPQIEXDUXUHJGL-UHFFFAOYSA-N
XLogP5.25
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid
CID 66927772
2-[[(3S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid
CID 66927769
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672
4-chloro-3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928368
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
1-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]cyclopropane-1-carboxamide
CID 66927818
ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
CID 143232372
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]acetamide
CID 69370062
2-(4-cyanophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 24816340
1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 45486729
1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927855

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 45486654) is 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccccc2Cl)ccc1OCCN1CCCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is WPQIEXDUXUHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-29-22(11-12-26-29)19-17-18(27-24(31)28-21-8-4-3-7-20(21)25)9-10-23(19)32-16-15-30-13-5-2-6-14-30/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H2,27,28,31).
What are the key properties of 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 453.97 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).