5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H25F2N7O2 — CID 146599583

IUPAC5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=CC1CCC(n2cc(NC(=O)c3cc4nc(NCC5CC5)ccn4n3)c(C(F)F)n2)CC1
InChIInChI=1S/C22H25F2N7O2/c23-21(24)20-17(11-31(29-20)15-5-3-14(12-32)4-6-15)26-22(33)16-9-19-27-18(7-8-30(19)28-16)25-10-13-1-2-13/h7-9,11-15,21H,1-6,10H2,(H,25,27)(H,26,33)
InChIKeyJYKFKLHXCOWUFQ-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.87
Rot. Bonds8

About 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 146599583) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID146599583
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=CC1CCC(n2cc(NC(=O)c3cc4nc(NCC5CC5)ccn4n3)c(C(F)F)n2)CC1
InChIInChI=1S/C22H25F2N7O2/c23-21(24)20-17(11-31(29-20)15-5-3-14(12-32)4-6-15)26-22(33)16-9-19-27-18(7-8-30(19)28-16)25-10-13-1-2-13/h7-9,11-15,21H,1-6,10H2,(H,25,27)(H,26,33)
InChIKeyJYKFKLHXCOWUFQ-UHFFFAOYSA-N
XLogP3.87
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 146599583) is 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=CC1CCC(n2cc(NC(=O)c3cc4nc(NCC5CC5)ccn4n3)c(C(F)F)n2)CC1.
What is the InChIKey of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JYKFKLHXCOWUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c23-21(24)20-17(11-31(29-20)15-5-3-14(12-32)4-6-15)26-22(33)16-9-19-27-18(7-8-30(19)28-16)25-10-13-1-2-13/h7-9,11-15,21H,1-6,10H2,(H,25,27)(H,26,33).
What are the key properties of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 146599583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).