1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea

C15H25N5O2 — CID 100900899

IUPAC1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
SMILESCn1cc(N2CCC[C@@H](NC(=O)NC[C@@H](O)C3CC3)C2)cn1
InChIInChI=1S/C15H25N5O2/c1-19-10-13(7-17-19)20-6-2-3-12(9-20)18-15(22)16-8-14(21)11-4-5-11/h7,10-12,14,21H,2-6,8-9H2,1H3,(H2,16,18,22)/t12-,14-/m1/s1
InChIKeyWIQQHEJRRDWTCN-TZMCWYRMSA-N
MW307.40 g/mol
LogP0.46
Rot. Bonds5

About 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea

1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea (PubChem CID 100900899) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
PubChem CID100900899
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
SMILESCn1cc(N2CCC[C@@H](NC(=O)NC[C@@H](O)C3CC3)C2)cn1
InChIInChI=1S/C15H25N5O2/c1-19-10-13(7-17-19)20-6-2-3-12(9-20)18-15(22)16-8-14(21)11-4-5-11/h7,10-12,14,21H,2-6,8-9H2,1H3,(H2,16,18,22)/t12-,14-/m1/s1
InChIKeyWIQQHEJRRDWTCN-TZMCWYRMSA-N
XLogP0.46
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea?
The IUPAC name of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea (CID 100900899) is 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea is Cn1cc(N2CCC[C@@H](NC(=O)NC[C@@H](O)C3CC3)C2)cn1.
What is the InChIKey of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea?
The InChIKey is WIQQHEJRRDWTCN-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-19-10-13(7-17-19)20-6-2-3-12(9-20)18-15(22)16-8-14(21)11-4-5-11/h7,10-12,14,21H,2-6,8-9H2,1H3,(H2,16,18,22)/t12-,14-/m1/s1.
What are the key properties of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea?
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea has a molecular weight of 307.40 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea is sourced from PubChem (CID 100900899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).