1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C28H32ClN7O2 — CID 71041111

IUPAC1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(c2cccc(Cl)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1
InChIInChI=1S/C28H32ClN7O2/c1-19-26(21-15-30-34(2)16-21)33-36(23-10-5-4-6-11-23)27(19)32-28(37)31-25-18-35(12-13-38-3)17-24(25)20-8-7-9-22(29)14-20/h4-11,14-16,24-25H,12-13,17-18H2,1-3H3,(H2,31,32,37)/t24?,25-/m1/s1
InChIKeyBYNOJLHSFRUKFU-WUBHUQEYSA-N
MW534.06 g/mol
LogP4.47
Rot. Bonds8

About 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041111) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID71041111
Molecular FormulaC28H32ClN7O2
Molecular Weight534.06 g/mol
Exact Mass533.23
IUPAC Name1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(c2cccc(Cl)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1
InChIInChI=1S/C28H32ClN7O2/c1-19-26(21-15-30-34(2)16-21)33-36(23-10-5-4-6-11-23)27(19)32-28(37)31-25-18-35(12-13-38-3)17-24(25)20-8-7-9-22(29)14-20/h4-11,14-16,24-25H,12-13,17-18H2,1-3H3,(H2,31,32,37)/t24?,25-/m1/s1
InChIKeyBYNOJLHSFRUKFU-WUBHUQEYSA-N
XLogP4.47
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 71041111) is 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCN1CC(c2cccc(Cl)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is BYNOJLHSFRUKFU-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-19-26(21-15-30-34(2)16-21)33-36(23-10-5-4-6-11-23)27(19)32-28(37)31-25-18-35(12-13-38-3)17-24(25)20-8-7-9-22(29)14-20/h4-11,14-16,24-25H,12-13,17-18H2,1-3H3,(H2,31,32,37)/t24?,25-/m1/s1.
What are the key properties of 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 534.06 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).