6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H27ClN6O4 — CID 55820910

IUPAC6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C
InChIInChI=1S/C23H27ClN6O4/c1-13-11-16(24)6-8-19(13)34-10-4-5-20(31)28-29-21(32)9-7-17-14(2)27-23-18(22(25)33)12-26-30(23)15(17)3/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H2,25,33)(H,28,31)(H,29,32)
InChIKeyVQGMGYXZZGELJL-UHFFFAOYSA-N
MW486.96 g/mol
LogP2.35
Rot. Bonds9

About 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 55820910) has the molecular formula C23H27ClN6O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID55820910
Molecular FormulaC23H27ClN6O4
Molecular Weight486.96 g/mol
Exact Mass486.18
IUPAC Name6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C
InChIInChI=1S/C23H27ClN6O4/c1-13-11-16(24)6-8-19(13)34-10-4-5-20(31)28-29-21(32)9-7-17-14(2)27-23-18(22(25)33)12-26-30(23)15(17)3/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H2,25,33)(H,28,31)(H,29,32)
InChIKeyVQGMGYXZZGELJL-UHFFFAOYSA-N
XLogP2.35
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-(4-methoxy-3-methylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87032399
6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736269
6-[3-(2,6-difluoroanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 52621976
6-[3-(benzylamino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737265
6-[3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55833531
6-[3-(3-cyanoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736430
6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737444
6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737352
6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736270
6-[3-[[2-(diethylamino)-2-oxoethyl]amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 48504059
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
CID 17371463
6-[3-[5-(dimethylsulfamoyl)-2-methylanilino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736302

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 55820910) is 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C.
What is the InChIKey of 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VQGMGYXZZGELJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4/c1-13-11-16(24)6-8-19(13)34-10-4-5-20(31)28-29-21(32)9-7-17-14(2)27-23-18(22(25)33)12-26-30(23)15(17)3/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H2,25,33)(H,28,31)(H,29,32).
What are the key properties of 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 55820910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).