1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride

C26H32Cl3N5O4 — CID 74767438

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@@H]2CNCCO2)nn1-c1ccccc1.Cl
InChIInChI=1S/C26H31Cl2N5O4.ClH/c1-17-24(31-26(34)30-23-14-22(28)21(27)13-18(23)7-6-11-35-2)33(19-8-4-3-5-9-19)32-25(17)37-16-20-15-29-10-12-36-20;/h3-5,8-9,13-14,20,29H,6-7,10-12,15-16H2,1-2H3,(H2,30,31,34);1H/t20-;/m0./s1
InChIKeyVMMRJBKQSGNIRP-BDQAORGHSA-N
MW584.93 g/mol
LogP5.50
Rot. Bonds10

About 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride (PubChem CID 74767438) has the molecular formula C26H32Cl3N5O4 and a molecular weight of 584.93 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride
PubChem CID74767438
Molecular FormulaC26H32Cl3N5O4
Molecular Weight584.93 g/mol
Exact Mass583.15
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@@H]2CNCCO2)nn1-c1ccccc1.Cl
InChIInChI=1S/C26H31Cl2N5O4.ClH/c1-17-24(31-26(34)30-23-14-22(28)21(27)13-18(23)7-6-11-35-2)33(19-8-4-3-5-9-19)32-25(17)37-16-20-15-29-10-12-36-20;/h3-5,8-9,13-14,20,29H,6-7,10-12,15-16H2,1-2H3,(H2,30,31,34);1H/t20-;/m0./s1
InChIKeyVMMRJBKQSGNIRP-BDQAORGHSA-N
XLogP5.50
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride (CID 74767438) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@@H]2CNCCO2)nn1-c1ccccc1.Cl.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride?
The InChIKey is VMMRJBKQSGNIRP-BDQAORGHSA-N. The full InChI is InChI=1S/C26H31Cl2N5O4.ClH/c1-17-24(31-26(34)30-23-14-22(28)21(27)13-18(23)7-6-11-35-2)33(19-8-4-3-5-9-19)32-25(17)37-16-20-15-29-10-12-36-20;/h3-5,8-9,13-14,20,29H,6-7,10-12,15-16H2,1-2H3,(H2,30,31,34);1H/t20-;/m0./s1.
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride has a molecular weight of 584.93 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2S)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea;hydrochloride is sourced from PubChem (CID 74767438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).