1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone

C16H25N3O2 — CID 100690716

IUPAC1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](CO)CN1C(=O)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C16H25N3O2/c1-11-7-8-12(10-20)9-19(11)16(21)15-13-5-3-2-4-6-14(13)17-18-15/h11-12,20H,2-10H2,1H3,(H,17,18)/t11-,12-/m1/s1
InChIKeyBLMYVKPQUOVNKQ-VXGBXAGGSA-N
MW291.40 g/mol
LogP1.91
Rot. Bonds2

About 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone

1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone (PubChem CID 100690716) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
PubChem CID100690716
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](CO)CN1C(=O)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C16H25N3O2/c1-11-7-8-12(10-20)9-19(11)16(21)15-13-5-3-2-4-6-14(13)17-18-15/h11-12,20H,2-10H2,1H3,(H,17,18)/t11-,12-/m1/s1
InChIKeyBLMYVKPQUOVNKQ-VXGBXAGGSA-N
XLogP1.91
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110674214
(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
[3-(cyclopropylmethyl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 136566370
[(2R,5S)-5-methyl-2-phenylmorpholin-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 97184797
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
N-[5-methyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-yl]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 167769647
(3-hydroxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110889660
[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 72872300
N-(cyclopropylmethyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 138996028
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
[(2R)-2-[8-(cyclopropylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92622030
(4-methylpiperidin-1-yl)-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]methanone
CID 84583410

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone (CID 100690716) is 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](CO)CN1C(=O)c1n[nH]c2c1CCCCC2.
What is the InChIKey of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The InChIKey is BLMYVKPQUOVNKQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-7-8-12(10-20)9-19(11)16(21)15-13-5-3-2-4-6-14(13)17-18-15/h11-12,20H,2-10H2,1H3,(H,17,18)/t11-,12-/m1/s1.
What are the key properties of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone has a molecular weight of 291.40 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2R,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 100690716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).