N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide

C20H29N5O — CID 97150544

IUPACN-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(C(C)(C)C)ncc32)n[nH]1
InChIInChI=1S/C20H29N5O/c1-7-12-8-14(25-24-12)17(26)22-15-9-20(5,6)10-16-13(15)11-21-18(23-16)19(2,3)4/h8,11,15H,7,9-10H2,1-6H3,(H,22,26)(H,24,25)/t15-/m0/s1
InChIKeyHNKNWHHTBRLMJO-HNNXBMFYSA-N
MW355.49 g/mol
LogP3.50
Rot. Bonds3

About N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide

N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide (PubChem CID 97150544) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide
PubChem CID97150544
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(C(C)(C)C)ncc32)n[nH]1
InChIInChI=1S/C20H29N5O/c1-7-12-8-14(25-24-12)17(26)22-15-9-20(5,6)10-16-13(15)11-21-18(23-16)19(2,3)4/h8,11,15H,7,9-10H2,1-6H3,(H,22,26)(H,24,25)/t15-/m0/s1
InChIKeyHNKNWHHTBRLMJO-HNNXBMFYSA-N
XLogP3.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide (CID 97150544) is N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide is CCc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(C(C)(C)C)ncc32)n[nH]1.
What is the InChIKey of N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide?
The InChIKey is HNKNWHHTBRLMJO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-7-12-8-14(25-24-12)17(26)22-15-9-20(5,6)10-16-13(15)11-21-18(23-16)19(2,3)4/h8,11,15H,7,9-10H2,1-6H3,(H,22,26)(H,24,25)/t15-/m0/s1.
What are the key properties of N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide?
N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide has a molecular weight of 355.49 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-ethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 97150544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).