N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide

C20H33N5O2 — CID 96571195

IUPACN-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N[C@@H]2CCCCN(C(=O)N3CCCC3)C2)c(C)c1C
InChIInChI=1S/C20H33N5O2/c1-15-16(2)22-25(17(15)3)13-9-19(26)21-18-8-4-5-12-24(14-18)20(27)23-10-6-7-11-23/h18H,4-14H2,1-3H3,(H,21,26)/t18-/m1/s1
InChIKeyDQXXWCBRNWOIII-GOSISDBHSA-N
MW375.52 g/mol
LogP2.38
Rot. Bonds4

About N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide

N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide (PubChem CID 96571195) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
PubChem CID96571195
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC NameN-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N[C@@H]2CCCCN(C(=O)N3CCCC3)C2)c(C)c1C
InChIInChI=1S/C20H33N5O2/c1-15-16(2)22-25(17(15)3)13-9-19(26)21-18-8-4-5-12-24(14-18)20(27)23-10-6-7-11-23/h18H,4-14H2,1-3H3,(H,21,26)/t18-/m1/s1
InChIKeyDQXXWCBRNWOIII-GOSISDBHSA-N
XLogP2.38
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 133123132
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N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 138382007
N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
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N-[(1R,5R,6R,7R)-7-phenyl-6-bicyclo[3.2.0]heptanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 126417205
N-cycloheptyl-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
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CID 133267455
N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 92596472
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 110226445
N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]cyclopentanamine
CID 55088429
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide (CID 96571195) is N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)N[C@@H]2CCCCN(C(=O)N3CCCC3)C2)c(C)c1C.
What is the InChIKey of N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The InChIKey is DQXXWCBRNWOIII-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-15-16(2)22-25(17(15)3)13-9-19(26)21-18-8-4-5-12-24(14-18)20(27)23-10-6-7-11-23/h18H,4-14H2,1-3H3,(H,21,26)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide has a molecular weight of 375.52 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 96571195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).