(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

C16H26N4O — CID 120932631

IUPAC(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCC1CCCCCN1C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C16H26N4O/c1-12-6-4-3-5-7-20(12)16(21)15-10-17-9-14(15)13-8-18-19(2)11-13/h8,11-12,14-15,17H,3-7,9-10H2,1-2H3/t12?,14-,15+/m1/s1
InChIKeyOVTNVQWTMMOTIN-UCWKZMIHSA-N
MW290.41 g/mol
LogP1.51
Rot. Bonds2

About (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (PubChem CID 120932631) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
PubChem CID120932631
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCC1CCCCCN1C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C16H26N4O/c1-12-6-4-3-5-7-20(12)16(21)15-10-17-9-14(15)13-8-18-19(2)11-13/h8,11-12,14-15,17H,3-7,9-10H2,1-2H3/t12?,14-,15+/m1/s1
InChIKeyOVTNVQWTMMOTIN-UCWKZMIHSA-N
XLogP1.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924033
[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120928740
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
CID 120929984
(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120941917
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
CID 120930846
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
(2,4-dimethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120934631
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924017
(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120935558
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 120942989

Frequently Asked Questions

What is the IUPAC name of (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (CID 120932631) is (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is CC1CCCCCN1C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The InChIKey is OVTNVQWTMMOTIN-UCWKZMIHSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12-6-4-3-5-7-20(12)16(21)15-10-17-9-14(15)13-8-18-19(2)11-13/h8,11-12,14-15,17H,3-7,9-10H2,1-2H3/t12?,14-,15+/m1/s1.
What are the key properties of (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 120932631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).