trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C19H32N4O — CID 124817001

IUPACtrans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC[C@@H]1CCCN(C(C)(C)CNC(=O)[C@H]2C[C@@H]2c2cnn(C)c2)C1
InChIInChI=1S/C19H32N4O/c1-5-14-7-6-8-23(11-14)19(2,3)13-20-18(24)17-9-16(17)15-10-21-22(4)12-15/h10,12,14,16-17H,5-9,11,13H2,1-4H3,(H,20,24)/t14-,16-,17+/m1/s1
InChIKeyKCRPUEOUHVMPFG-OIISXLGYSA-N
MW332.49 g/mol
LogP2.54
Rot. Bonds6

About trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 124817001) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID124817001
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Nametrans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC[C@@H]1CCCN(C(C)(C)CNC(=O)[C@H]2C[C@@H]2c2cnn(C)c2)C1
InChIInChI=1S/C19H32N4O/c1-5-14-7-6-8-23(11-14)19(2,3)13-20-18(24)17-9-16(17)15-10-21-22(4)12-15/h10,12,14,16-17H,5-9,11,13H2,1-4H3,(H,20,24)/t14-,16-,17+/m1/s1
InChIKeyKCRPUEOUHVMPFG-OIISXLGYSA-N
XLogP2.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 124817001) is trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CC[C@@H]1CCCN(C(C)(C)CNC(=O)[C@H]2C[C@@H]2c2cnn(C)c2)C1.
What is the InChIKey of trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is KCRPUEOUHVMPFG-OIISXLGYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-5-14-7-6-8-23(11-14)19(2,3)13-20-18(24)17-9-16(17)15-10-21-22(4)12-15/h10,12,14,16-17H,5-9,11,13H2,1-4H3,(H,20,24)/t14-,16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124817001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).