tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate

C18H29N7O4 — CID 23340376

IUPACtert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate
SMILESCc1nn(-c2ccc(NNC(=O)OC(C)(C)C)nn2)c(C)c1N(CCO)CCO
InChIInChI=1S/C18H29N7O4/c1-12-16(24(8-10-26)9-11-27)13(2)25(23-12)15-7-6-14(19-21-15)20-22-17(28)29-18(3,4)5/h6-7,26-27H,8-11H2,1-5H3,(H,19,20)(H,22,28)
InChIKeyITWDZFBMFPSEKQ-UHFFFAOYSA-N
MW407.48 g/mol
LogP0.92
Rot. Bonds8

About tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate

tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate (PubChem CID 23340376) has the molecular formula C18H29N7O4 and a molecular weight of 407.48 g/mol. Its IUPAC name is tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate
PubChem CID23340376
Molecular FormulaC18H29N7O4
Molecular Weight407.48 g/mol
Exact Mass407.23
IUPAC Nametert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate
SMILESCc1nn(-c2ccc(NNC(=O)OC(C)(C)C)nn2)c(C)c1N(CCO)CCO
InChIInChI=1S/C18H29N7O4/c1-12-16(24(8-10-26)9-11-27)13(2)25(23-12)15-7-6-14(19-21-15)20-22-17(28)29-18(3,4)5/h6-7,26-27H,8-11H2,1-5H3,(H,19,20)(H,22,28)
InChIKeyITWDZFBMFPSEKQ-UHFFFAOYSA-N
XLogP0.92
TPSA137.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-[2-(diethylamino)ethylcarbamoyl]-2-pyridinyl]amino]carbamate
CID 10991747
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
tert-butyl N-[(5-fluoro-2-pyridinyl)amino]carbamate
CID 124909096
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
tert-butyl N-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]carbamate
CID 113043128
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
tert-butyl N-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]carbamate
CID 113043075
(E)-3-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122323633
tert-butyl N-[(6-piperidin-1-yl-3-pyridinyl)amino]carbamate
CID 151643186
tert-butyl N-[(6-bromo-5-chloro-2-pyridinyl)amino]carbamate
CID 174657616
(4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid
CID 22878469
tert-butyl N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]carbamate
CID 113044889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate (CID 23340376) is tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate is Cc1nn(-c2ccc(NNC(=O)OC(C)(C)C)nn2)c(C)c1N(CCO)CCO.
What is the InChIKey of tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate?
The InChIKey is ITWDZFBMFPSEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O4/c1-12-16(24(8-10-26)9-11-27)13(2)25(23-12)15-7-6-14(19-21-15)20-22-17(28)29-18(3,4)5/h6-7,26-27H,8-11H2,1-5H3,(H,19,20)(H,22,28).
What are the key properties of tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate?
tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate has a molecular weight of 407.48 g/mol, XLogP of 0.92, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate is sourced from PubChem (CID 23340376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).