N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide

C22H25N5O3 — CID 58029732

IUPACN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C22H25N5O3/c1-13-14(2)23-20-12-18(25-27(20)21(13)29)19-10-6-7-11-26(19)22(30)16-8-4-5-9-17(16)24-15(3)28/h4-5,8-9,12,19,25H,6-7,10-11H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyJNXZXIGPXSPJFV-IBGZPJMESA-N
MW407.47 g/mol
LogP2.97
Rot. Bonds3

About N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide

N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 58029732) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
PubChem CID58029732
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C22H25N5O3/c1-13-14(2)23-20-12-18(25-27(20)21(13)29)19-10-6-7-11-26(19)22(30)16-8-4-5-9-17(16)24-15(3)28/h4-5,8-9,12,19,25H,6-7,10-11H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyJNXZXIGPXSPJFV-IBGZPJMESA-N
XLogP2.97
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide (CID 58029732) is N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1.
What is the InChIKey of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide?
The InChIKey is JNXZXIGPXSPJFV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O3/c1-13-14(2)23-20-12-18(25-27(20)21(13)29)19-10-6-7-11-26(19)22(30)16-8-4-5-9-17(16)24-15(3)28/h4-5,8-9,12,19,25H,6-7,10-11H2,1-3H3,(H,24,28)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide?
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 58029732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).