1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea

C25H28N6O2 — CID 118128564

IUPAC1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C#N)c(C)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H28N6O2/c1-18-21(15-26)24(31(29-18)20-11-7-4-8-12-20)28-25(32)27-23-17-30(13-14-33-2)16-22(23)19-9-5-3-6-10-19/h3-12,22-23H,13-14,16-17H2,1-2H3,(H2,27,28,32)/t22-,23+/m0/s1
InChIKeyXBWPAQXVAXPMSI-XZOQPEGZSA-N
MW444.54 g/mol
LogP3.29
Rot. Bonds7

About 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea

1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (PubChem CID 118128564) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
PubChem CID118128564
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C#N)c(C)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H28N6O2/c1-18-21(15-26)24(31(29-18)20-11-7-4-8-12-20)28-25(32)27-23-17-30(13-14-33-2)16-22(23)19-9-5-3-6-10-19/h3-12,22-23H,13-14,16-17H2,1-2H3,(H2,27,28,32)/t22-,23+/m0/s1
InChIKeyXBWPAQXVAXPMSI-XZOQPEGZSA-N
XLogP3.29
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041078
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 118128926
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 71471061
1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
CID 118129073
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 118128560
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
CID 123158042
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
CID 118128880
N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
CID 137495291
5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 134213164

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (CID 118128564) is 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C#N)c(C)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is XBWPAQXVAXPMSI-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-18-21(15-26)24(31(29-18)20-11-7-4-8-12-20)28-25(32)27-23-17-30(13-14-33-2)16-22(23)19-9-5-3-6-10-19/h3-12,22-23H,13-14,16-17H2,1-2H3,(H2,27,28,32)/t22-,23+/m0/s1.
What are the key properties of 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 444.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 118128564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).