1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

C25H27ClN6O3 — CID 78137346

IUPAC1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CC(O)C(C#N)C3)c(C)cn2n1
InChIInChI=1S/C25H27ClN6O3/c1-15-12-32-23(28-24(15)30-13-16(11-27)21(33)14-30)10-19(29-32)20-5-3-4-8-31(20)25(34)18-9-17(26)6-7-22(18)35-2/h6-7,9-10,12,16,20-21,33H,3-5,8,13-14H2,1-2H3
InChIKeyMPGCPRMXQPJCLW-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.39
Rot. Bonds4

About 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 78137346) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
PubChem CID78137346
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CC(O)C(C#N)C3)c(C)cn2n1
InChIInChI=1S/C25H27ClN6O3/c1-15-12-32-23(28-24(15)30-13-16(11-27)21(33)14-30)10-19(29-32)20-5-3-4-8-31(20)25(34)18-9-17(26)6-7-22(18)35-2/h6-7,9-10,12,16,20-21,33H,3-5,8,13-14H2,1-2H3
InChIKeyMPGCPRMXQPJCLW-UHFFFAOYSA-N
XLogP3.39
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497069
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522448
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522489
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522529
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522875
tert-butyl (3R,4R)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 118531652
N-[3-(5-chloro-2-ethoxyphenyl)-1-[(1S,2S)-2-hydroxycyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70498465
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522384
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S,4S)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522414
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S,4S)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522616
tert-butyl (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 118531651
tert-butyl (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylate
CID 118531653

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The IUPAC name of 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (CID 78137346) is 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is COc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CC(O)C(C#N)C3)c(C)cn2n1.
What is the InChIKey of 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The InChIKey is MPGCPRMXQPJCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-15-12-32-23(28-24(15)30-13-16(11-27)21(33)14-30)10-19(29-32)20-5-3-4-8-31(20)25(34)18-9-17(26)6-7-22(18)35-2/h6-7,9-10,12,16,20-21,33H,3-5,8,13-14H2,1-2H3.
What are the key properties of 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 494.98 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 78137346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).