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

C21H29N5O2 — CID 71471487

IUPAC1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C3CC3)nn2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H29N5O2/c1-25-20(12-18(24-25)16-8-9-16)23-21(27)22-19-14-26(10-11-28-2)13-17(19)15-6-4-3-5-7-15/h3-7,12,16-17,19H,8-11,13-14H2,1-2H3,(H2,22,23,27)/t17-,19+/m0/s1
InChIKeyXHANEODUDYBNAX-PKOBYXMFSA-N
MW383.50 g/mol
LogP2.53
Rot. Bonds7

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

1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (PubChem CID 71471487) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
PubChem CID71471487
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C3CC3)nn2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H29N5O2/c1-25-20(12-18(24-25)16-8-9-16)23-21(27)22-19-14-26(10-11-28-2)13-17(19)15-6-4-3-5-7-15/h3-7,12,16-17,19H,8-11,13-14H2,1-2H3,(H2,22,23,27)/t17-,19+/m0/s1
InChIKeyXHANEODUDYBNAX-PKOBYXMFSA-N
XLogP2.53
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.53
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-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (CID 71471487) is 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(C3CC3)nn2C)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is XHANEODUDYBNAX-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-25-20(12-18(24-25)16-8-9-16)23-21(27)22-19-14-26(10-11-28-2)13-17(19)15-6-4-3-5-7-15/h3-7,12,16-17,19H,8-11,13-14H2,1-2H3,(H2,22,23,27)/t17-,19+/m0/s1.
What are the key properties of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 383.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 71471487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).