tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate

C30H29N5O3 — CID 142752098

IUPACtert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate
SMILESC#CC(=O)Nc1ccc(-c2cc(Cc3ccccc3)cc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)n2)cc1
InChIInChI=1S/C30H29N5O3/c1-6-28(36)31-24-14-12-23(13-15-24)25-18-22(17-21-10-8-7-9-11-21)19-26(32-25)33-27-16-20(2)35(34-27)29(37)38-30(3,4)5/h1,7-16,18-19H,17H2,2-5H3,(H,31,36)(H,32,33,34)
InChIKeyAWKKEEINJSLSAK-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.94
Rot. Bonds6

About tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 142752098) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID142752098
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Nametert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate
SMILESC#CC(=O)Nc1ccc(-c2cc(Cc3ccccc3)cc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)n2)cc1
InChIInChI=1S/C30H29N5O3/c1-6-28(36)31-24-14-12-23(13-15-24)25-18-22(17-21-10-8-7-9-11-21)19-26(32-25)33-27-16-20(2)35(34-27)29(37)38-30(3,4)5/h1,7-16,18-19H,17H2,2-5H3,(H,31,36)(H,32,33,34)
InChIKeyAWKKEEINJSLSAK-UHFFFAOYSA-N
XLogP5.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate (CID 142752098) is tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate is C#CC(=O)Nc1ccc(-c2cc(Cc3ccccc3)cc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)n2)cc1.
What is the InChIKey of tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is AWKKEEINJSLSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-6-28(36)31-24-14-12-23(13-15-24)25-18-22(17-21-10-8-7-9-11-21)19-26(32-25)33-27-16-20(2)35(34-27)29(37)38-30(3,4)5/h1,7-16,18-19H,17H2,2-5H3,(H,31,36)(H,32,33,34).
What are the key properties of tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 142752098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).