N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

C22H29N5O3 — CID 24790589

IUPACN-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1
InChIInChI=1S/C22H29N5O3/c1-15(2)13-21(29)25-20-7-10-23-27(20)19-8-11-26(12-9-19)22(30)17-5-4-6-18(14-17)24-16(3)28/h4-7,10,14-15,19H,8-9,11-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyCIYJTVMZMFQBFF-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.30
Rot. Bonds6

About N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (PubChem CID 24790589) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
PubChem CID24790589
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1
InChIInChI=1S/C22H29N5O3/c1-15(2)13-21(29)25-20-7-10-23-27(20)19-8-11-26(12-9-19)22(30)17-5-4-6-18(14-17)24-16(3)28/h4-7,10,14-15,19H,8-9,11-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyCIYJTVMZMFQBFF-UHFFFAOYSA-N
XLogP3.30
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The IUPAC name of N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (CID 24790589) is N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is CC(=O)Nc1cccc(C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1.
What is the InChIKey of N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The InChIKey is CIYJTVMZMFQBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15(2)13-21(29)25-20-7-10-23-27(20)19-8-11-26(12-9-19)22(30)17-5-4-6-18(14-17)24-16(3)28/h4-7,10,14-15,19H,8-9,11-13H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 411.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 24790589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).