1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea

C16H29N5O2 — CID 72886030

IUPAC1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea
SMILESCO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)Nc1cc(C)nn1C(C)C
InChIInChI=1S/C16H29N5O2/c1-10(2)20-8-13(14(9-20)23-6)17-16(22)18-15-7-12(5)19-21(15)11(3)4/h7,10-11,13-14H,8-9H2,1-6H3,(H2,17,18,22)/t13-,14-/m0/s1
InChIKeyCLOZPAWXOAEYPG-KBPBESRZSA-N
MW323.44 g/mol
LogP2.00
Rot. Bonds5

About 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea

1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea (PubChem CID 72886030) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea
PubChem CID72886030
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea
SMILESCO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)Nc1cc(C)nn1C(C)C
InChIInChI=1S/C16H29N5O2/c1-10(2)20-8-13(14(9-20)23-6)17-16(22)18-15-7-12(5)19-21(15)11(3)4/h7,10-11,13-14H,8-9H2,1-6H3,(H2,17,18,22)/t13-,14-/m0/s1
InChIKeyCLOZPAWXOAEYPG-KBPBESRZSA-N
XLogP2.00
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea (CID 72886030) is 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea is CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)Nc1cc(C)nn1C(C)C.
What is the InChIKey of 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea?
The InChIKey is CLOZPAWXOAEYPG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-10(2)20-8-13(14(9-20)23-6)17-16(22)18-15-7-12(5)19-21(15)11(3)4/h7,10-11,13-14H,8-9H2,1-6H3,(H2,17,18,22)/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea?
1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea has a molecular weight of 323.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)urea is sourced from PubChem (CID 72886030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).