N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide

C18H21ClN4O2 — CID 20887742

IUPACN-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-13-11-17-22(9-4-10-23(17)21-13)18(25)8-7-16(24)20-12-14-5-2-3-6-15(14)19/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,24)
InChIKeyVLQIPVJFVPZARX-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.68
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide

N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide (PubChem CID 20887742) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
PubChem CID20887742
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-13-11-17-22(9-4-10-23(17)21-13)18(25)8-7-16(24)20-12-14-5-2-3-6-15(14)19/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,24)
InChIKeyVLQIPVJFVPZARX-UHFFFAOYSA-N
XLogP2.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2800079
CID 2800079
CID 3134058
CID 3134058
CID 16022752
CID 16022752
CID 16022885
CID 16022885
CID 16026558
CID 16026558
CID 16030661
CID 16030661
CID 71681040
CID 71681040
CID 71681041
CID 71681041
CID 71681193
CID 71681193
CID 71681194
CID 71681194
CID 71681196
CID 71681196
CID 71681197
CID 71681197

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide (CID 20887742) is N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide is Cc1cc2n(n1)CCCN2C(=O)CCC(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide?
The InChIKey is VLQIPVJFVPZARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-13-11-17-22(9-4-10-23(17)21-13)18(25)8-7-16(24)20-12-14-5-2-3-6-15(14)19/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide?
N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide has a molecular weight of 360.85 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20887742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).