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

C26H31N5O2 — CID 118129009

IUPAC1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H31N5O2/c1-33-15-14-30-17-22(19-8-4-2-5-9-19)24(18-30)27-26(32)28-25-16-23(20-12-13-20)29-31(25)21-10-6-3-7-11-21/h2-11,16,20,22,24H,12-15,17-18H2,1H3,(H2,27,28,32)/t22-,24+/m0/s1
InChIKeyRJDHMHQMANTTFA-LADGPHEKSA-N
MW445.57 g/mol
LogP3.99
Rot. Bonds8

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

1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (PubChem CID 118129009) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
PubChem CID118129009
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H31N5O2/c1-33-15-14-30-17-22(19-8-4-2-5-9-19)24(18-30)27-26(32)28-25-16-23(20-12-13-20)29-31(25)21-10-6-3-7-11-21/h2-11,16,20,22,24H,12-15,17-18H2,1H3,(H2,27,28,32)/t22-,24+/m0/s1
InChIKeyRJDHMHQMANTTFA-LADGPHEKSA-N
XLogP3.99
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (CID 118129009) is 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is RJDHMHQMANTTFA-LADGPHEKSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-33-15-14-30-17-22(19-8-4-2-5-9-19)24(18-30)27-26(32)28-25-16-23(20-12-13-20)29-31(25)21-10-6-3-7-11-21/h2-11,16,20,22,24H,12-15,17-18H2,1H3,(H2,27,28,32)/t22-,24+/m0/s1.
What are the key properties of 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 445.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 118129009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).