1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C29H34FN7O2 — CID 71040985

IUPAC1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(C)n(C)n3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C29H34FN7O2/c1-19-16-25(33-35(19)3)27-20(2)28(37(34-27)23-8-6-5-7-9-23)32-29(38)31-26-18-36(14-15-39-4)17-24(26)21-10-12-22(30)13-11-21/h5-13,16,24,26H,14-15,17-18H2,1-4H3,(H2,31,32,38)/t24-,26+/m0/s1
InChIKeyNPMGBKGYJBNKCW-AZGAKELHSA-N
MW531.64 g/mol
LogP4.26
Rot. Bonds8

About 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71040985) has the molecular formula C29H34FN7O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71040985
Molecular FormulaC29H34FN7O2
Molecular Weight531.64 g/mol
Exact Mass531.28
IUPAC Name1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(C)n(C)n3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C29H34FN7O2/c1-19-16-25(33-35(19)3)27-20(2)28(37(34-27)23-8-6-5-7-9-23)32-29(38)31-26-18-36(14-15-39-4)17-24(26)21-10-12-22(30)13-11-21/h5-13,16,24,26H,14-15,17-18H2,1-4H3,(H2,31,32,38)/t24-,26+/m0/s1
InChIKeyNPMGBKGYJBNKCW-AZGAKELHSA-N
XLogP4.26
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71040985) is 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(C)n(C)n3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is NPMGBKGYJBNKCW-AZGAKELHSA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-19-16-25(33-35(19)3)27-20(2)28(37(34-27)23-8-6-5-7-9-23)32-29(38)31-26-18-36(14-15-39-4)17-24(26)21-10-12-22(30)13-11-21/h5-13,16,24,26H,14-15,17-18H2,1-4H3,(H2,31,32,38)/t24-,26+/m0/s1.
What are the key properties of 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 531.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71040985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).