(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

C24H29N3O2 — CID 29087992

IUPAC(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
SMILESCOc1cccc(OC)c1CN1CCC[C@H](c2[nH]ncc2-c2ccc(C)cc2)C1
InChIInChI=1S/C24H29N3O2/c1-17-9-11-18(12-10-17)20-14-25-26-24(20)19-6-5-13-27(15-19)16-21-22(28-2)7-4-8-23(21)29-3/h4,7-12,14,19H,5-6,13,15-16H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyBGOFGHAHDYJVPF-IBGZPJMESA-N
MW391.52 g/mol
LogP4.78
Rot. Bonds6

About (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 29087992) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
PubChem CID29087992
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
SMILESCOc1cccc(OC)c1CN1CCC[C@H](c2[nH]ncc2-c2ccc(C)cc2)C1
InChIInChI=1S/C24H29N3O2/c1-17-9-11-18(12-10-17)20-14-25-26-24(20)19-6-5-13-27(15-19)16-21-22(28-2)7-4-8-23(21)29-3/h4,7-12,14,19H,5-6,13,15-16H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyBGOFGHAHDYJVPF-IBGZPJMESA-N
XLogP4.78
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol
CID 45232844
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
3-methoxy-2-[[3-(4-naphthalen-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenol
CID 45240235
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
CID 45238720
(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(2-methylpropyl)piperidine
CID 29256573
(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 26350738
3-[[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyridin-2-amine
CID 70747126
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479392
5-[[(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-2-methoxyphenol
CID 42276354
(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
CID 42479334
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42275447

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine (CID 29087992) is (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine is COc1cccc(OC)c1CN1CCC[C@H](c2[nH]ncc2-c2ccc(C)cc2)C1.
What is the InChIKey of (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is BGOFGHAHDYJVPF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17-9-11-18(12-10-17)20-14-25-26-24(20)19-6-5-13-27(15-19)16-21-22(28-2)7-4-8-23(21)29-3/h4,7-12,14,19H,5-6,13,15-16H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine?
(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 391.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 29087992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).