1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea

C20H22ClN5O3 — CID 86813204

IUPAC1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
SMILESCCOCCOc1c(Cl)cccc1NC(=O)Nc1ccn(Cc2ccccn2)n1
InChIInChI=1S/C20H22ClN5O3/c1-2-28-12-13-29-19-16(21)7-5-8-17(19)23-20(27)24-18-9-11-26(25-18)14-15-6-3-4-10-22-15/h3-11H,2,12-14H2,1H3,(H2,23,24,25,27)
InChIKeyORTMNYLCEMMFLC-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.04
Rot. Bonds9

About 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea

1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea (PubChem CID 86813204) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
PubChem CID86813204
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
SMILESCCOCCOc1c(Cl)cccc1NC(=O)Nc1ccn(Cc2ccccn2)n1
InChIInChI=1S/C20H22ClN5O3/c1-2-28-12-13-29-19-16(21)7-5-8-17(19)23-20(27)24-18-9-11-26(25-18)14-15-6-3-4-10-22-15/h3-11H,2,12-14H2,1H3,(H2,23,24,25,27)
InChIKeyORTMNYLCEMMFLC-UHFFFAOYSA-N
XLogP4.04
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1,1-diethylurea
CID 56821996
5-chloro-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]quinoline-8-carboxamide
CID 47089643
(2S)-2-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302408
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 17380821
3-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302410
1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(4-chlorophenyl)ethyl]urea
CID 60600676
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19401423
2,2-dichloro-1-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 71881007
3-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]benzamide
CID 51101562
2-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975465
4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122078222
1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
CID 95899176

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea (CID 86813204) is 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea is CCOCCOc1c(Cl)cccc1NC(=O)Nc1ccn(Cc2ccccn2)n1.
What is the InChIKey of 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea?
The InChIKey is ORTMNYLCEMMFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-2-28-12-13-29-19-16(21)7-5-8-17(19)23-20(27)24-18-9-11-26(25-18)14-15-6-3-4-10-22-15/h3-11H,2,12-14H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea?
1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea has a molecular weight of 415.88 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 86813204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).