(5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

C19H22N4O2 — CID 146101148

IUPAC(5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(C)Cc3ccc(C#N)cc3)nn(C)c2[C@H](C)O1
InChIInChI=1S/C19H22N4O2/c1-12-9-16-17(21-23(4)18(16)13(2)25-12)19(24)22(3)11-15-7-5-14(10-20)6-8-15/h5-8,12-13H,9,11H2,1-4H3/t12-,13+/m1/s1
InChIKeyBAVLZXUQIAMNIV-OLZOCXBDSA-N
MW338.41 g/mol
LogP2.59
Rot. Bonds3

About (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146101148) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146101148
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(C)Cc3ccc(C#N)cc3)nn(C)c2[C@H](C)O1
InChIInChI=1S/C19H22N4O2/c1-12-9-16-17(21-23(4)18(16)13(2)25-12)19(24)22(3)11-15-7-5-14(10-20)6-8-15/h5-8,12-13H,9,11H2,1-4H3/t12-,13+/m1/s1
InChIKeyBAVLZXUQIAMNIV-OLZOCXBDSA-N
XLogP2.59
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 146101148) is (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)N(C)Cc3ccc(C#N)cc3)nn(C)c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is BAVLZXUQIAMNIV-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-9-16-17(21-23(4)18(16)13(2)25-12)19(24)22(3)11-15-7-5-14(10-20)6-8-15/h5-8,12-13H,9,11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146101148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).