(3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide

C22H30N4O — CID 139397692

IUPAC(3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide
SMILESC=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(CCCC)c3)n(CC)n2)CN1
InChIInChI=1S/C22H30N4O/c1-4-6-8-17-9-7-10-18(13-17)20-14-21(25-26(20)5-2)24-22(27)19-12-11-16(3)23-15-19/h7,9-10,13-14,19,23H,3-6,8,11-12,15H2,1-2H3,(H,24,25,27)/t19-/m1/s1
InChIKeyVKGLIDTWLSCWRU-LJQANCHMSA-N
MW366.51 g/mol
LogP4.36
Rot. Bonds7

About (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide

(3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide (PubChem CID 139397692) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide
PubChem CID139397692
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide
SMILESC=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(CCCC)c3)n(CC)n2)CN1
InChIInChI=1S/C22H30N4O/c1-4-6-8-17-9-7-10-18(13-17)20-14-21(25-26(20)5-2)24-22(27)19-12-11-16(3)23-15-19/h7,9-10,13-14,19,23H,3-6,8,11-12,15H2,1-2H3,(H,24,25,27)/t19-/m1/s1
InChIKeyVKGLIDTWLSCWRU-LJQANCHMSA-N
XLogP4.36
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide (CID 139397692) is (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide is C=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(CCCC)c3)n(CC)n2)CN1.
What is the InChIKey of (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide?
The InChIKey is VKGLIDTWLSCWRU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N4O/c1-4-6-8-17-9-7-10-18(13-17)20-14-21(25-26(20)5-2)24-22(27)19-12-11-16(3)23-15-19/h7,9-10,13-14,19,23H,3-6,8,11-12,15H2,1-2H3,(H,24,25,27)/t19-/m1/s1.
What are the key properties of (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide?
(3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(3-butylphenyl)-1-ethylpyrazol-3-yl]-6-methylidenepiperidine-3-carboxamide is sourced from PubChem (CID 139397692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).